3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide

C12H21F2NO2 — CID 114094434

IUPAC3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide
SMILESCC(C)CC(O)CNC(=O)C1CCC(F)(F)C1
InChIInChI=1S/C12H21F2NO2/c1-8(2)5-10(16)7-15-11(17)9-3-4-12(13,14)6-9/h8-10,16H,3-7H2,1-2H3,(H,15,17)
InChIKeyPBMWTICTZKRFJQ-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.95
Rot. Bonds5

About 3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide

3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide (PubChem CID 114094434) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide
PubChem CID114094434
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide
SMILESCC(C)CC(O)CNC(=O)C1CCC(F)(F)C1
InChIInChI=1S/C12H21F2NO2/c1-8(2)5-10(16)7-15-11(17)9-3-4-12(13,14)6-9/h8-10,16H,3-7H2,1-2H3,(H,15,17)
InChIKeyPBMWTICTZKRFJQ-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide (CID 114094434) is 3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide is CC(C)CC(O)CNC(=O)C1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide?
The InChIKey is PBMWTICTZKRFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-8(2)5-10(16)7-15-11(17)9-3-4-12(13,14)6-9/h8-10,16H,3-7H2,1-2H3,(H,15,17).
What are the key properties of 3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide?
3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide has a molecular weight of 249.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-(2-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 114094434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).