3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane

C136H136F16N4O14 — CID 159602554

IUPAC3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane
SMILESC.CC(=O)C(F)(F)CCCCCOc1ccccc1.CC(=O)C(F)(F)CCCCOc1cccc(C)c1.CC(=O)C(F)(F)CCCCOc1ccccc1.Cc1cccc(C(=O)C(F)(F)CCCCOc2ccccc2)c1.Cc1cccc(C(=O)C(F)(F)c2ccc(-c3ccccc3)cc2)n1.O=C(c1ccc(-c2ccccc2)cc1)C(F)(F)c1ccccn1.O=C(c1ccc(-c2ccccn2)cc1)C(F)(F)c1ccccc1.OC(O)(c1ccccn1)C(F)(F)CCCCOc1ccccc1
InChIInChI=1S/C20H15F2NO.2C19H13F2NO.C19H20F2O2.C17H19F2NO3.2C14H18F2O2.C13H16F2O2.CH4/c1-14-6-5-9-18(23-14)19(24)20(21,22)17-12-10-16(11-13-17)15-7-3-2-4-8-15;20-19(21,16-6-2-1-3-7-16)18(23)15-11-9-14(10-12-15)17-8-4-5-13-22-17;20-19(21,17-8-4-5-13-22-17)18(23)16-11-9-15(10-12-16)14-6-2-1-3-7-14;1-15-8-7-9-16(14-15)18(22)19(20,21)12-5-6-13-23-17-10-3-2-4-11-17;18-16(19,17(21,22)15-10-4-6-12-20-15)11-5-7-13-23-14-8-2-1-3-9-14;1-11-6-5-7-13(10-11)18-9-4-3-8-14(15,16)12(2)17;1-12(17)14(15,16)10-6-3-7-11-18-13-8-4-2-5-9-13;1-11(16)13(14,15)9-5-6-10-17-12-7-3-2-4-8-12;/h2-13H,1H3;2*1-13H;2-4,7-11,14H,5-6,12-13H2,1H3;1-4,6,8-10,12,21-22H,5,7,11,13H2;5-7,10H,3-4,8-9H2,1-2H3;2,4-5,8-9H,3,6-7,10-11H2,1H3;2-4,7-8H,5-6,9-10H2,1H3;1H4
InChIKeyMLRBHUCNFKKIRL-UHFFFAOYSA-N
MW2354.57 g/mol
LogP34.36
Rot. Bonds50

About 3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane

3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane (PubChem CID 159602554) has the molecular formula C136H136F16N4O14 and a molecular weight of 2354.57 g/mol. Its IUPAC name is 3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane.

Molecular Properties

Compound Name3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane
PubChem CID159602554
Molecular FormulaC136H136F16N4O14
Molecular Weight2354.57 g/mol
Exact Mass2352.98
IUPAC Name3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane
SMILESC.CC(=O)C(F)(F)CCCCCOc1ccccc1.CC(=O)C(F)(F)CCCCOc1cccc(C)c1.CC(=O)C(F)(F)CCCCOc1ccccc1.Cc1cccc(C(=O)C(F)(F)CCCCOc2ccccc2)c1.Cc1cccc(C(=O)C(F)(F)c2ccc(-c3ccccc3)cc2)n1.O=C(c1ccc(-c2ccccc2)cc1)C(F)(F)c1ccccn1.O=C(c1ccc(-c2ccccn2)cc1)C(F)(F)c1ccccc1.OC(O)(c1ccccn1)C(F)(F)CCCCOc1ccccc1
InChIInChI=1S/C20H15F2NO.2C19H13F2NO.C19H20F2O2.C17H19F2NO3.2C14H18F2O2.C13H16F2O2.CH4/c1-14-6-5-9-18(23-14)19(24)20(21,22)17-12-10-16(11-13-17)15-7-3-2-4-8-15;20-19(21,16-6-2-1-3-7-16)18(23)15-11-9-14(10-12-15)17-8-4-5-13-22-17;20-19(21,17-8-4-5-13-22-17)18(23)16-11-9-15(10-12-16)14-6-2-1-3-7-14;1-15-8-7-9-16(14-15)18(22)19(20,21)12-5-6-13-23-17-10-3-2-4-11-17;18-16(19,17(21,22)15-10-4-6-12-20-15)11-5-7-13-23-14-8-2-1-3-9-14;1-11-6-5-7-13(10-11)18-9-4-3-8-14(15,16)12(2)17;1-12(17)14(15,16)10-6-3-7-11-18-13-8-4-2-5-9-13;1-11(16)13(14,15)9-5-6-10-17-12-7-3-2-4-8-12;/h2-13H,1H3;2*1-13H;2-4,7-11,14H,5-6,12-13H2,1H3;1-4,6,8-10,12,21-22H,5,7,11,13H2;5-7,10H,3-4,8-9H2,1-2H3;2,4-5,8-9H,3,6-7,10-11H2,1H3;2-4,7-8H,5-6,9-10H2,1H3;1H4
InChIKeyMLRBHUCNFKKIRL-UHFFFAOYSA-N
XLogP34.36
TPSA257.66 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds50
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002354.57
LogP ≤ 534.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane with MolForge

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Launch Full Analysis

Related Compounds

5-[4-(2'-Fluoro-2-trifluoromethyl-biphenyl-4-yloxymethyl)-phenyl]-pyridine-2-carboxylic acid
CID 15953857
5-[4-[[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]pyridine-2-carboxylic acid
CID 16046766
5-[3-Fluoro-4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16046767
5-[3-[[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16047088
4-[3-[[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16047089
5-[2-Fluoro-4-(2-trifluoromethyl-biphenyl-4-yloxymethyl)-phenyl]-pyridine-2-carboxylic acid
CID 16048140
5-[4-[[4-(3-Methylphenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048354
5-[2-Fluoro-4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048357
5-[4-[[4-Phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048358
5-[4-[[4-Phenyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridine-2-carboxylic acid
CID 16048466
5-[4-[[4-Cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-2-fluorophenyl]pyridine-2-carboxylic acid
CID 16048467
4-[4-[[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048470

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane?
The IUPAC name of 3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane (CID 159602554) is 3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane.
What is the SMILES notation for 3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane?
The canonical SMILES for 3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane is C.CC(=O)C(F)(F)CCCCCOc1ccccc1.CC(=O)C(F)(F)CCCCOc1cccc(C)c1.CC(=O)C(F)(F)CCCCOc1ccccc1.Cc1cccc(C(=O)C(F)(F)CCCCOc2ccccc2)c1.Cc1cccc(C(=O)C(F)(F)c2ccc(-c3ccccc3)cc2)n1.O=C(c1ccc(-c2ccccc2)cc1)C(F)(F)c1ccccn1.O=C(c1ccc(-c2ccccn2)cc1)C(F)(F)c1ccccc1.OC(O)(c1ccccn1)C(F)(F)CCCCOc1ccccc1.
What is the InChIKey of 3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane?
The InChIKey is MLRBHUCNFKKIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO.2C19H13F2NO.C19H20F2O2.C17H19F2NO3.2C14H18F2O2.C13H16F2O2.CH4/c1-14-6-5-9-18(23-14)19(24)20(21,22)17-12-10-16(11-13-17)15-7-3-2-4-8-15;20-19(21,16-6-2-1-3-7-16)18(23)15-11-9-14(10-12-15)17-8-4-5-13-22-17;20-19(21,17-8-4-5-13-22-17)18(23)16-11-9-15(10-12-16)14-6-2-1-3-7-14;1-15-8-7-9-16(14-15)18(22)19(20,21)12-5-6-13-23-17-10-3-2-4-11-17;18-16(19,17(21,22)15-10-4-6-12-20-15)11-5-7-13-23-14-8-2-1-3-9-14;1-11-6-5-7-13(10-11)18-9-4-3-8-14(15,16)12(2)17;1-12(17)14(15,16)10-6-3-7-11-18-13-8-4-2-5-9-13;1-11(16)13(14,15)9-5-6-10-17-12-7-3-2-4-8-12;/h2-13H,1H3;2*1-13H;2-4,7-11,14H,5-6,12-13H2,1H3;1-4,6,8-10,12,21-22H,5,7,11,13H2;5-7,10H,3-4,8-9H2,1-2H3;2,4-5,8-9H,3,6-7,10-11H2,1H3;2-4,7-8H,5-6,9-10H2,1H3;1H4.
What are the key properties of 3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane?
3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane has a molecular weight of 2354.57 g/mol, XLogP of 34.36, 50 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane is sourced from PubChem (CID 159602554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).