(1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide

C12H17F2NO — CID 125144320

IUPAC(1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCC#CCN(C)C(=O)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C12H17F2NO/c1-3-4-8-15(2)11(16)10-6-5-7-12(13,14)9-10/h10H,5-9H2,1-2H3/t10-/m0/s1
InChIKeyUUVVUOADMIPJDJ-JTQLQIEISA-N
MW229.27 g/mol
LogP2.29
Rot. Bonds2

About (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide

(1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide (PubChem CID 125144320) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide
PubChem CID125144320
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name(1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCC#CCN(C)C(=O)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C12H17F2NO/c1-3-4-8-15(2)11(16)10-6-5-7-12(13,14)9-10/h10H,5-9H2,1-2H3/t10-/m0/s1
InChIKeyUUVVUOADMIPJDJ-JTQLQIEISA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexanecarboxamide, N,N-dipropyl-
CID 152793
Cyclohexanecarboxamide, N,N-diethyl-
CID 94872
N,N-Diethylcyclohexanepropanamide
CID 95064
N,N-Diethylcyclohexaneacetamide
CID 125722
Cyclohexanecarboxamide, N,N-dibutyl-
CID 533209
(4,4-Difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone
CID 67953860
N,N-bis(2-methylpropyl)cyclohexanecarboxamide
CID 896672
Cyclohexanecarboxamide, N,N-bis(2-ethylhexyl)-
CID 533213
Cyclohexanecarboxamide, N,N-bis(1-methylethyl)-
CID 4340777
N-ethyl-2-propyl-N-(trifluoromethyl)pentanamide
CID 44550873
N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)cyclohexanecarboxamide
CID 78882420
3-Cyclohexyl-1-[3-(difluoromethyl)azetidin-1-yl]propan-1-one
CID 122272124

Frequently Asked Questions

What is the IUPAC name of (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
The IUPAC name of (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide (CID 125144320) is (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide is CC#CCN(C)C(=O)[C@H]1CCCC(F)(F)C1.
What is the InChIKey of (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
The InChIKey is UUVVUOADMIPJDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17F2NO/c1-3-4-8-15(2)11(16)10-6-5-7-12(13,14)9-10/h10H,5-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
(1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide has a molecular weight of 229.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-but-2-ynyl-3,3-difluoro-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 125144320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).