N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide

C13H22ClF2NO — CID 107847350

IUPACN-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(NCCCCCCCl)C1CCC(F)(F)CC1
InChIInChI=1S/C13H22ClF2NO/c14-9-3-1-2-4-10-17-12(18)11-5-7-13(15,16)8-6-11/h11H,1-10H2,(H,17,18)
InChIKeyVXUHIHUIEKPLPM-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.73
Rot. Bonds7

About N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide

N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 107847350) has the molecular formula C13H22ClF2NO and a molecular weight of 281.77 g/mol. Its IUPAC name is N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide
PubChem CID107847350
Molecular FormulaC13H22ClF2NO
Molecular Weight281.77 g/mol
Exact Mass281.14
IUPAC NameN-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(NCCCCCCCl)C1CCC(F)(F)CC1
InChIInChI=1S/C13H22ClF2NO/c14-9-3-1-2-4-10-17-12(18)11-5-7-13(15,16)8-6-11/h11H,1-10H2,(H,17,18)
InChIKeyVXUHIHUIEKPLPM-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2,2-Trifluoroacetyl)amino]cyclohexane-1-carbonyl chloride
CID 12512585
cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carbonyl chloride
CID 12512586
4-chloro-N-ethyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 22083841
4-chloro-N-[4-(trifluoromethyl)cyclohexyl]butanamide
CID 63307941
4,4-difluoro-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 81932123
cis-(1S,2R)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carbonyl chloride
CID 88466617
N-(2,2,2-trifluoroethyl)cyclohexanecarboxamide
CID 89487170
4-methyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 89760500
(4S)-4-chloro-2-ethyl-5,5-difluoro-4-methyl-N-propylpentanamide
CID 134548781
N-[(1R,4S)-2-chloro-4-fluorocyclohexyl]-3-ethyl-5-methylheptanamide
CID 138652355
ethane;4-methyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 144326122
2-chloro-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide
CID 145839988

Frequently Asked Questions

What is the IUPAC name of N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide (CID 107847350) is N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide is O=C(NCCCCCCCl)C1CCC(F)(F)CC1.
What is the InChIKey of N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is VXUHIHUIEKPLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClF2NO/c14-9-3-1-2-4-10-17-12(18)11-5-7-13(15,16)8-6-11/h11H,1-10H2,(H,17,18).
What are the key properties of N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide?
N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 281.77 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorohexyl)-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 107847350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).