2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C22H22F7NOS — CID 144881836

IUPAC2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(N)CCC(Sc2ccc(F)cc2)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F7NOS/c1-18(30)10-12-19(13-11-18,32-17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(31,21(24,25)26)22(27,28)29/h2-9,31H,10-13,30H2,1H3
InChIKeyUBUISHZEDXHUFC-UHFFFAOYSA-N
MW481.48 g/mol
LogP6.42
Rot. Bonds4

About 2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 144881836) has the molecular formula C22H22F7NOS and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID144881836
Molecular FormulaC22H22F7NOS
Molecular Weight481.48 g/mol
Exact Mass481.13
IUPAC Name2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC1(N)CCC(Sc2ccc(F)cc2)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F7NOS/c1-18(30)10-12-19(13-11-18,32-17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(31,21(24,25)26)22(27,28)29/h2-9,31H,10-13,30H2,1H3
InChIKeyUBUISHZEDXHUFC-UHFFFAOYSA-N
XLogP6.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

N-(4-((4-fluorophenyl)sulfonyl)-1-methyl-4-(4-(perfluoropropan-2-yl)phenyl)cyclohexyl)-2-(pyridin-4-yl)acetamide
CID 118218921
2-[4-[4-Amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
CID 118209327
2-[4-[4-Amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118209328
2-[4-[(1R,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
CID 118209401
2-[4-[(1R,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118209402
2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
CID 118209403
2-[4-[4-Amino-1-(4-fluorophenyl)sulfonylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118218880
2-[4-[3-Amino-1-(4-fluorophenyl)sulfonylcyclobutyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118220798
[4-(4-Fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylcyclohexyl]carbamic acid
CID 122669332
1,1,1,3,3,3-Hexafluoro-2-[4-(4-phenylsulfanylphenyl)phenyl]propan-2-ol
CID 144337562
2-[4-[(1S,3R)-4-amino-1-(4-fluorophenyl)sulfonyl-3-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118209404
2-[4-[4-Amino-1-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 162595900

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 144881836) is 2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC1(N)CCC(Sc2ccc(F)cc2)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is UBUISHZEDXHUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F7NOS/c1-18(30)10-12-19(13-11-18,32-17-8-6-16(23)7-9-17)14-2-4-15(5-3-14)20(31,21(24,25)26)22(27,28)29/h2-9,31H,10-13,30H2,1H3.
What are the key properties of 2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 481.48 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-1-(4-fluorophenyl)sulfanyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 144881836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).