4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide

C12H17F2NO — CID 104581214

IUPAC4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide
SMILESCC#CCCNC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO/c1-2-3-4-9-15-11(16)10-5-7-12(13,14)8-6-10/h10H,4-9H2,1H3,(H,15,16)
InChIKeyAWTJPOXAMXSNHM-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.34
Rot. Bonds3

About 4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide

4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide (PubChem CID 104581214) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide
PubChem CID104581214
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide
SMILESCC#CCCNC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO/c1-2-3-4-9-15-11(16)10-5-7-12(13,14)8-6-10/h10H,4-9H2,1H3,(H,15,16)
InChIKeyAWTJPOXAMXSNHM-UHFFFAOYSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-pent-3-ynylcyclohexanecarboxamide
CID 115977262
1-(4,4-difluorocyclohexyl)hex-4-yn-1-one
CID 105129038
N-pent-3-ynylpyrrolidine-3-carboxamide
CID 116644143
(3S)-N-pent-3-ynylpiperidine-3-carboxamide
CID 104891658
N-pent-3-ynylpiperidine-3-carboxamide
CID 116644116
(2R,5S)-5-(pent-3-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945764
2-cyclopropyl-N-pent-3-ynylacetamide
CID 104581149
2-methyl-N-pent-3-ynylpyrrolidine-3-carboxamide
CID 116644086
4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 59396553
N-[(3-amino-2,2,3-trimethylcyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide
CID 77292727
2-chloro-N-pent-3-ynylacetamide
CID 116643290
1-methyl-3-pent-3-ynylurea
CID 116645214

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide (CID 104581214) is 4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide is CC#CCCNC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide?
The InChIKey is AWTJPOXAMXSNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-2-3-4-9-15-11(16)10-5-7-12(13,14)8-6-10/h10H,4-9H2,1H3,(H,15,16).
What are the key properties of 4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide?
4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide has a molecular weight of 229.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide is sourced from PubChem (CID 104581214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).