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

C22H23ClF7NO3S — CID 118209327

IUPAC2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCC1(N)CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C22H22F7NO3S.ClH/c1-18(30)10-12-19(13-11-18,34(32,33)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;1H
InChIKeyXCUVNNSAXQBVPX-UHFFFAOYSA-N
MW549.94 g/mol
LogP5.52
Rot. Bonds4

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

2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (PubChem CID 118209327) has the molecular formula C22H23ClF7NO3S and a molecular weight of 549.94 g/mol. Its IUPAC name is 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
PubChem CID118209327
Molecular FormulaC22H23ClF7NO3S
Molecular Weight549.94 g/mol
Exact Mass549.10
IUPAC Name2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCC1(N)CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C22H22F7NO3S.ClH/c1-18(30)10-12-19(13-11-18,34(32,33)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;1H
InChIKeyXCUVNNSAXQBVPX-UHFFFAOYSA-N
XLogP5.52
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.94
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The IUPAC name of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (CID 118209327) is 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride.
What is the SMILES notation for 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The canonical SMILES for 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is CC1(N)CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The InChIKey is XCUVNNSAXQBVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F7NO3S.ClH/c1-18(30)10-12-19(13-11-18,34(32,33)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;1H.
What are the key properties of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride has a molecular weight of 549.94 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is sourced from PubChem (CID 118209327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).