[4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol

C22H27F3O — CID 162559423

IUPAC[4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol
SMILESCC1C(c2ccc(CO)cc2[C@H]2CCCC2(C)C)=C(F)C=CC1C(F)F
InChIInChI=1S/C22H27F3O/c1-13-15(21(24)25)8-9-19(23)20(13)16-7-6-14(12-26)11-17(16)18-5-4-10-22(18,2)3/h6-9,11,13,15,18,21,26H,4-5,10,12H2,1-3H3/t13?,15?,18-/m1/s1
InChIKeyUZRRBPVTJSSHFS-LEHRNKBSSA-N
MW364.45 g/mol
LogP6.24
Rot. Bonds4

About [4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol

[4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol (PubChem CID 162559423) has the molecular formula C22H27F3O and a molecular weight of 364.45 g/mol. Its IUPAC name is [4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol
PubChem CID162559423
Molecular FormulaC22H27F3O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name[4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol
SMILESCC1C(c2ccc(CO)cc2[C@H]2CCCC2(C)C)=C(F)C=CC1C(F)F
InChIInChI=1S/C22H27F3O/c1-13-15(21(24)25)8-9-19(23)20(13)16-7-6-14(12-26)11-17(16)18-5-4-10-22(18,2)3/h6-9,11,13,15,18,21,26H,4-5,10,12H2,1-3H3/t13?,15?,18-/m1/s1
InChIKeyUZRRBPVTJSSHFS-LEHRNKBSSA-N
XLogP6.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol?
The IUPAC name of [4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol (CID 162559423) is [4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol.
What is the SMILES notation for [4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol?
The canonical SMILES for [4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol is CC1C(c2ccc(CO)cc2[C@H]2CCCC2(C)C)=C(F)C=CC1C(F)F.
What is the InChIKey of [4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol?
The InChIKey is UZRRBPVTJSSHFS-LEHRNKBSSA-N. The full InChI is InChI=1S/C22H27F3O/c1-13-15(21(24)25)8-9-19(23)20(13)16-7-6-14(12-26)11-17(16)18-5-4-10-22(18,2)3/h6-9,11,13,15,18,21,26H,4-5,10,12H2,1-3H3/t13?,15?,18-/m1/s1.
What are the key properties of [4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol?
[4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol has a molecular weight of 364.45 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(difluoromethyl)-2-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol is sourced from PubChem (CID 162559423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).