1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene

C103H146F7NO9 — CID 159689452

IUPAC1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene
SMILESCC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(F)c(C(F)(F)F)c1.CC(C)c1ccccc1F.CC(C)c1cccnc1.CCCCCOc1ccc(CC(C)C)cc1.CCCCCOc1ccc(CC(C)C)cc1.COc1cc(CC(C)C)cc(OC)c1OC.COc1ccc(CC(C)C)c(OC)c1.COc1cccc(CC(C)C)c1OC
InChIInChI=1S/2C15H24O.C13H20O3.2C12H18O2.C10H10F4.C9H10F2.C9H11F.C8H11N/c2*1-4-5-6-11-16-15-9-7-14(8-10-15)12-13(2)3;1-9(2)6-10-7-11(14-3)13(16-5)12(8-10)15-4;1-9(2)7-10-5-6-11(13-3)8-12(10)14-4;1-9(2)8-10-6-5-7-11(13-3)12(10)14-4;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9-6-8/h2*7-10,13H,4-6,11-12H2,1-3H3;7-9H,6H2,1-5H3;5-6,8-9H,7H2,1-4H3;5-7,9H,8H2,1-4H3;3-6H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-7H,1-2H3
InChIKeyMWFLGZQHZQCVFY-UHFFFAOYSA-N
MW1675.28 g/mol
LogP29.83
Rot. Bonds31

About 1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene

1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene (PubChem CID 159689452) has the molecular formula C103H146F7NO9 and a molecular weight of 1675.28 g/mol. Its IUPAC name is 1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene
PubChem CID159689452
Molecular FormulaC103H146F7NO9
Molecular Weight1675.28 g/mol
Exact Mass1674.09
IUPAC Name1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene
SMILESCC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(F)c(C(F)(F)F)c1.CC(C)c1ccccc1F.CC(C)c1cccnc1.CCCCCOc1ccc(CC(C)C)cc1.CCCCCOc1ccc(CC(C)C)cc1.COc1cc(CC(C)C)cc(OC)c1OC.COc1ccc(CC(C)C)c(OC)c1.COc1cccc(CC(C)C)c1OC
InChIInChI=1S/2C15H24O.C13H20O3.2C12H18O2.C10H10F4.C9H10F2.C9H11F.C8H11N/c2*1-4-5-6-11-16-15-9-7-14(8-10-15)12-13(2)3;1-9(2)6-10-7-11(14-3)13(16-5)12(8-10)15-4;1-9(2)7-10-5-6-11(13-3)8-12(10)14-4;1-9(2)8-10-6-5-7-11(13-3)12(10)14-4;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9-6-8/h2*7-10,13H,4-6,11-12H2,1-3H3;7-9H,6H2,1-5H3;5-6,8-9H,7H2,1-4H3;5-7,9H,8H2,1-4H3;3-6H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-7H,1-2H3
InChIKeyMWFLGZQHZQCVFY-UHFFFAOYSA-N
XLogP29.83
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001675.28
LogP ≤ 529.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene with MolForge

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Related Compounds

4-[2-[3,4-Bis(difluoromethoxy)phenyl]-2-[4-[(4-fluorophenoxy)methyl]phenyl]ethyl]-1-oxidopyridin-1-ium
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4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(4-fluoro-phenyl)-ethyl]-pyridine
CID 19959346
4-[(R)-2-(3-Benzyloxy-phenyl)-2-(3-cyclopentyloxy-4-methoxy-phenyl)-ethyl]-pyridine
CID 44281889
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(3-fluoro-phenyl)-ethyl]-pyridine
CID 44282159
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(2-fluoro-phenyl)-ethyl]-pyridine
CID 44282160
3-[4-Methoxy-2-(2-phenylethoxy)phenyl]pyridine
CID 118735176
3,4-Bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole
CID 46867005
3-[2-[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]ethyl]pyridine
CID 71713014
3-[3,4-Bis(phenylmethoxy)phenyl]-4-(4-ethylphenyl)pyridine
CID 168275431
3-[3,4-Bis(phenylmethoxy)phenyl]-4-(4-methylphenyl)pyridine
CID 168278585
5-[[5-[[2-(Difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[[2-(dimethylamino)ethylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 177379270
N-[[4-[[2-(difluoromethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene?
The IUPAC name of 1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene (CID 159689452) is 1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene?
The canonical SMILES for 1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene is CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(F)c(C(F)(F)F)c1.CC(C)c1ccccc1F.CC(C)c1cccnc1.CCCCCOc1ccc(CC(C)C)cc1.CCCCCOc1ccc(CC(C)C)cc1.COc1cc(CC(C)C)cc(OC)c1OC.COc1ccc(CC(C)C)c(OC)c1.COc1cccc(CC(C)C)c1OC.
What is the InChIKey of 1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene?
The InChIKey is MWFLGZQHZQCVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H24O.C13H20O3.2C12H18O2.C10H10F4.C9H10F2.C9H11F.C8H11N/c2*1-4-5-6-11-16-15-9-7-14(8-10-15)12-13(2)3;1-9(2)6-10-7-11(14-3)13(16-5)12(8-10)15-4;1-9(2)7-10-5-6-11(13-3)8-12(10)14-4;1-9(2)8-10-6-5-7-11(13-3)12(10)14-4;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9-6-8/h2*7-10,13H,4-6,11-12H2,1-3H3;7-9H,6H2,1-5H3;5-6,8-9H,7H2,1-4H3;5-7,9H,8H2,1-4H3;3-6H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-7H,1-2H3.
What are the key properties of 1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene?
1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene has a molecular weight of 1675.28 g/mol, XLogP of 29.83, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene is sourced from PubChem (CID 159689452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).