N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C12H19ClF3NO — CID 106845327

IUPACN-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCCCl)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H19ClF3NO/c13-6-1-2-7-17-11(18)9-4-3-5-10(8-9)12(14,15)16/h9-10H,1-8H2,(H,17,18)
InChIKeyGEORISHETOIJDX-UHFFFAOYSA-N
MW285.74 g/mol
LogP3.49
Rot. Bonds5

About N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 106845327) has the molecular formula C12H19ClF3NO and a molecular weight of 285.74 g/mol. Its IUPAC name is N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID106845327
Molecular FormulaC12H19ClF3NO
Molecular Weight285.74 g/mol
Exact Mass285.11
IUPAC NameN-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCCCl)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H19ClF3NO/c13-6-1-2-7-17-11(18)9-4-3-5-10(8-9)12(14,15)16/h9-10H,1-8H2,(H,17,18)
InChIKeyGEORISHETOIJDX-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 53.49
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

N-(6-hydroxyhexyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103918890
N-(6-iodohexyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107848037
6-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid
CID 78979666
N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103861947
N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106131544
N-[2-(ethylamino)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119507185
N-(2,2-difluoro-3-hydroxypropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104858222
N-(3-hydroxy-4-methylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 111461165
N-(5-bromo-2,2-dimethylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106145635
2,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81368776
N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81478379
N-[(2-hydroxycyclohexyl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 79002982

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 106845327) is N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCCCCCl)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is GEORISHETOIJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClF3NO/c13-6-1-2-7-17-11(18)9-4-3-5-10(8-9)12(14,15)16/h9-10H,1-8H2,(H,17,18).
What are the key properties of N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 285.74 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 106845327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).