[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol

C12H12F5NO — CID 58439087

IUPAC[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol
SMILESOCc1ccc(N2CCC(F)(F)C2)cc1C(F)(F)F
InChIInChI=1S/C12H12F5NO/c13-11(14)3-4-18(7-11)9-2-1-8(6-19)10(5-9)12(15,16)17/h1-2,5,19H,3-4,6-7H2
InChIKeyGPGITEGKENYTBS-UHFFFAOYSA-N
MW281.22 g/mol
LogP3.04
Rot. Bonds2

About [4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol

[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol (PubChem CID 58439087) has the molecular formula C12H12F5NO and a molecular weight of 281.22 g/mol. Its IUPAC name is [4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol
PubChem CID58439087
Molecular FormulaC12H12F5NO
Molecular Weight281.22 g/mol
Exact Mass281.08
IUPAC Name[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol
SMILESOCc1ccc(N2CCC(F)(F)C2)cc1C(F)(F)F
InChIInChI=1S/C12H12F5NO/c13-11(14)3-4-18(7-11)9-2-1-8(6-19)10(5-9)12(15,16)17/h1-2,5,19H,3-4,6-7H2
InChIKeyGPGITEGKENYTBS-UHFFFAOYSA-N
XLogP3.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol (CID 58439087) is [4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol is OCc1ccc(N2CCC(F)(F)C2)cc1C(F)(F)F.
What is the InChIKey of [4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol?
The InChIKey is GPGITEGKENYTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO/c13-11(14)3-4-18(7-11)9-2-1-8(6-19)10(5-9)12(15,16)17/h1-2,5,19H,3-4,6-7H2.
What are the key properties of [4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol?
[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol has a molecular weight of 281.22 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 58439087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).