4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide

C13H19F2NO — CID 115774826

IUPAC4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide
SMILESC#CCC(CC)NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2NO/c1-3-5-11(4-2)16-12(17)10-6-8-13(14,15)9-7-10/h1,10-11H,4-9H2,2H3,(H,16,17)
InChIKeyJPAFZOSJCXPHQB-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.73
Rot. Bonds4

About 4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide

4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide (PubChem CID 115774826) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide
PubChem CID115774826
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide
SMILESC#CCC(CC)NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2NO/c1-3-5-11(4-2)16-12(17)10-6-8-13(14,15)9-7-10/h1,10-11H,4-9H2,2H3,(H,16,17)
InChIKeyJPAFZOSJCXPHQB-UHFFFAOYSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-hex-5-yn-3-ylcyclooctanecarboxamide
CID 115647391
N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide
CID 115647412
N-hex-5-yn-3-yl-2,3-dihydro-1H-indene-2-carboxamide
CID 106703725
2-cyclopropyl-N-hex-5-yn-3-ylacetamide
CID 115647127
N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 106183718
N-pent-4-yn-2-ylcyclopentanecarboxamide
CID 115661776
2,2,2-trifluoro-N-hex-5-yn-3-ylacetamide
CID 115647459
N-hex-5-yn-3-yl-2,3-dihydro-1H-indole-2-carboxamide
CID 113477452
N-(4-chlorobutan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 83180012
N-hex-5-yn-3-yl-3-methylpentanamide
CID 114876499
N-[(2S)-1-hydroxybutan-2-yl]cyclohexanecarboxamide
CID 854995
N-hex-5-yn-3-yl-2-propan-2-yloxyacetamide
CID 115647124

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide (CID 115774826) is 4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide is C#CCC(CC)NC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide?
The InChIKey is JPAFZOSJCXPHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-3-5-11(4-2)16-12(17)10-6-8-13(14,15)9-7-10/h1,10-11H,4-9H2,2H3,(H,16,17).
What are the key properties of 4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide?
4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide has a molecular weight of 243.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-hex-5-yn-3-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 115774826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).