3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide

C13H23F2NO2 — CID 114226451

IUPAC3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(CCCCCO)C(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C13H23F2NO2/c1-16(8-3-2-4-9-17)12(18)11-6-5-7-13(14,15)10-11/h11,17H,2-10H2,1H3
InChIKeyDRHYQNJXOQSSMD-UHFFFAOYSA-N
MW263.33 g/mol
LogP2.43
Rot. Bonds6

About 3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide

3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide (PubChem CID 114226451) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is 3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide
PubChem CID114226451
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(CCCCCO)C(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C13H23F2NO2/c1-16(8-3-2-4-9-17)12(18)11-6-5-7-13(14,15)10-11/h11,17H,2-10H2,1H3
InChIKeyDRHYQNJXOQSSMD-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide (CID 114226451) is 3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide is CN(CCCCCO)C(=O)C1CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide?
The InChIKey is DRHYQNJXOQSSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-16(8-3-2-4-9-17)12(18)11-6-5-7-13(14,15)10-11/h11,17H,2-10H2,1H3.
What are the key properties of 3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide?
3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide has a molecular weight of 263.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 114226451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).