1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine

C87H108F17N5O5S3 — CID 160820443

IUPAC1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine
SMILESCC(C)c1ccc(OC(C)(F)F)cc1.CC(C)c1ccc(OC(F)(F)C(F)(F)F)nc1.CC(C)c1ccc(OC(F)(F)F)nc1.CC(C)c1ccc(SC(F)(F)F)nc1.CC(C)c1ccc(SC(F)(F)F)nn1.COc1ccc(C(C)C)c(F)c1.COc1ccc(C(C)C)cc1.CSc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C11H14F2O.C10H10F5NO.C10H13FO.C10H14O.C10H14S.C10H14.C9H10F3NO.C9H10F3NS.C8H9F3N2S/c1-8(2)9-4-6-10(7-5-9)14-11(3,12)13;1-6(2)7-3-4-8(16-5-7)17-10(14,15)9(11,12)13;1-7(2)9-5-4-8(12-3)6-10(9)11;2*1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;2*1-6(2)7-3-4-8(13-5-7)14-9(10,11)12;1-5(2)6-3-4-7(13-12-6)14-8(9,10)11/h4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;2*3-6H,1-2H3;3-5H,1-2H3
InChIKeySFLZJTRGAIFKRC-UHFFFAOYSA-N
MW1723.02 g/mol
LogP30.10
Rot. Bonds19

About 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine

1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine (PubChem CID 160820443) has the molecular formula C87H108F17N5O5S3 and a molecular weight of 1723.02 g/mol. Its IUPAC name is 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine.

Molecular Properties

Compound Name1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine
PubChem CID160820443
Molecular FormulaC87H108F17N5O5S3
Molecular Weight1723.02 g/mol
Exact Mass1721.72
IUPAC Name1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine
SMILESCC(C)c1ccc(OC(C)(F)F)cc1.CC(C)c1ccc(OC(F)(F)C(F)(F)F)nc1.CC(C)c1ccc(OC(F)(F)F)nc1.CC(C)c1ccc(SC(F)(F)F)nc1.CC(C)c1ccc(SC(F)(F)F)nn1.COc1ccc(C(C)C)c(F)c1.COc1ccc(C(C)C)cc1.CSc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C11H14F2O.C10H10F5NO.C10H13FO.C10H14O.C10H14S.C10H14.C9H10F3NO.C9H10F3NS.C8H9F3N2S/c1-8(2)9-4-6-10(7-5-9)14-11(3,12)13;1-6(2)7-3-4-8(16-5-7)17-10(14,15)9(11,12)13;1-7(2)9-5-4-8(12-3)6-10(9)11;2*1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;2*1-6(2)7-3-4-8(13-5-7)14-9(10,11)12;1-5(2)6-3-4-7(13-12-6)14-8(9,10)11/h4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;2*3-6H,1-2H3;3-5H,1-2H3
InChIKeySFLZJTRGAIFKRC-UHFFFAOYSA-N
XLogP30.10
TPSA110.60 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001723.02
LogP ≤ 530.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine with MolForge

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Related Compounds

2-(Difluoromethoxy)-4-methylpyridine;2-(difluoromethyl)-4-methylpyridine;1-fluoro-3-methyl-5-(trifluoromethyl)benzene;1-fluoro-4-methyl-2-(trifluoromethyl)benzene;2-fluoro-1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(2,2,2-trifluoroethoxy)pyridine;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)pyridine;4-methyl-2-(trifluoromethylsulfanyl)pyridine;4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyridine
CID 159859150
3-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine;3-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridazine
CID 160542946
2-[4-(4-Fluorophenyl)phenoxy]-4-methyl-5-(2-pyridin-3-ylethyl)pyridine;6-[4-(4-fluorophenyl)phenoxy]-2-methyl-3-(2-pyridin-3-ylethyl)pyridine;3-[2-[4-[[4-(4-fluorophenyl)phenyl]-methoxymethyl]phenyl]ethyl]pyridine;3-[2-[4-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]ethyl]pyridine;3-[2-[4-[3-methyl-4-(2-methylphenyl)phenoxy]phenyl]ethyl]pyridine;2-[3-methyl-4-(2-methylphenyl)phenoxy]-5-(2-pyridin-3-ylethyl)pyridine;5-[4-[[4-methyl-5-(2-pyridin-3-ylethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole;5-[4-[[6-methyl-5-(2-pyridin-3-ylethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole
CID 165027852
3-[2-[4-(4-Cyclohexylphenoxy)-3-fluorophenyl]ethyl]pyridine;2-[4-(4-fluorophenyl)phenoxy]-5-(2-pyridin-3-ylethyl)pyridine;[4-(4-fluorophenyl)phenyl]-[4-(2-pyridin-3-ylethyl)phenyl]methanol;2-[4-[2-fluoro-4-(2-pyridin-3-ylethyl)phenoxy]phenyl]pyridine;3-[4-[2-fluoro-4-(2-pyridin-3-ylethyl)phenoxy]phenyl]pyridine;2-methyl-6-(4-phenylphenoxy)-3-(2-pyridin-3-ylethyl)pyridine;5-[4-[[5-(2-pyridin-3-ylethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole
CID 165107591

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine?
The IUPAC name of 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine (CID 160820443) is 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine.
What is the SMILES notation for 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine?
The canonical SMILES for 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine is CC(C)c1ccc(OC(C)(F)F)cc1.CC(C)c1ccc(OC(F)(F)C(F)(F)F)nc1.CC(C)c1ccc(OC(F)(F)F)nc1.CC(C)c1ccc(SC(F)(F)F)nc1.CC(C)c1ccc(SC(F)(F)F)nn1.COc1ccc(C(C)C)c(F)c1.COc1ccc(C(C)C)cc1.CSc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine?
The InChIKey is SFLZJTRGAIFKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O.C10H10F5NO.C10H13FO.C10H14O.C10H14S.C10H14.C9H10F3NO.C9H10F3NS.C8H9F3N2S/c1-8(2)9-4-6-10(7-5-9)14-11(3,12)13;1-6(2)7-3-4-8(16-5-7)17-10(14,15)9(11,12)13;1-7(2)9-5-4-8(12-3)6-10(9)11;2*1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;2*1-6(2)7-3-4-8(13-5-7)14-9(10,11)12;1-5(2)6-3-4-7(13-12-6)14-8(9,10)11/h4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;2*3-6H,1-2H3;3-5H,1-2H3.
What are the key properties of 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine?
1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine has a molecular weight of 1723.02 g/mol, XLogP of 30.10, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;2-(1,1,2,2,2-pentafluoroethoxy)-5-propan-2-ylpyridine;5-propan-2-yl-2-(trifluoromethoxy)pyridine;3-propan-2-yl-6-(trifluoromethylsulfanyl)pyridazine;5-propan-2-yl-2-(trifluoromethylsulfanyl)pyridine is sourced from PubChem (CID 160820443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).