[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane

C23H29F3O — CID 143977587

IUPAC[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane
SMILESCC.CC1(C)CCCC1c1cc(CO)ccc1-c1cc(C(F)F)ccc1F
InChIInChI=1S/C21H23F3O.C2H6/c1-21(2)9-3-4-18(21)16-10-13(12-25)5-7-15(16)17-11-14(20(23)24)6-8-19(17)22;1-2/h5-8,10-11,18,20,25H,3-4,9,12H2,1-2H3;1-2H3
InChIKeyQWSDLBBKBDNZNS-UHFFFAOYSA-N
MW378.48 g/mol
LogP7.24
Rot. Bonds4

About [4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane

[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane (PubChem CID 143977587) has the molecular formula C23H29F3O and a molecular weight of 378.48 g/mol. Its IUPAC name is [4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane.

Molecular Properties

Compound Name[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane
PubChem CID143977587
Molecular FormulaC23H29F3O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane
SMILESCC.CC1(C)CCCC1c1cc(CO)ccc1-c1cc(C(F)F)ccc1F
InChIInChI=1S/C21H23F3O.C2H6/c1-21(2)9-3-4-18(21)16-10-13(12-25)5-7-15(16)17-11-14(20(23)24)6-8-19(17)22;1-2/h5-8,10-11,18,20,25H,3-4,9,12H2,1-2H3;1-2H3
InChIKeyQWSDLBBKBDNZNS-UHFFFAOYSA-N
XLogP7.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 57.24
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-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane?
The IUPAC name of [4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane (CID 143977587) is [4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane.
What is the SMILES notation for [4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane?
The canonical SMILES for [4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane is CC.CC1(C)CCCC1c1cc(CO)ccc1-c1cc(C(F)F)ccc1F.
What is the InChIKey of [4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane?
The InChIKey is QWSDLBBKBDNZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O.C2H6/c1-21(2)9-3-4-18(21)16-10-13(12-25)5-7-15(16)17-11-14(20(23)24)6-8-19(17)22;1-2/h5-8,10-11,18,20,25H,3-4,9,12H2,1-2H3;1-2H3.
What are the key properties of [4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane?
[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane has a molecular weight of 378.48 g/mol, XLogP of 7.24, 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-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane is sourced from PubChem (CID 143977587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).