N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C13H21ClF3NO2 — CID 106155078

IUPACN-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOCC(CCCl)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21ClF3NO2/c1-20-8-11(5-6-14)18-12(19)9-3-2-4-10(7-9)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyHPXDFKDRNQQVTH-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.12
Rot. Bonds6

About N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 106155078) has the molecular formula C13H21ClF3NO2 and a molecular weight of 315.76 g/mol. Its IUPAC name is N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID106155078
Molecular FormulaC13H21ClF3NO2
Molecular Weight315.76 g/mol
Exact Mass315.12
IUPAC NameN-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOCC(CCCl)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21ClF3NO2/c1-20-8-11(5-6-14)18-12(19)9-3-2-4-10(7-9)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)
InChIKeyHPXDFKDRNQQVTH-UHFFFAOYSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106244823
N-(4-chloro-1-methoxybutan-2-yl)-2-cyclobutylacetamide
CID 106155742
N-(1-chloro-3-methoxypropan-2-yl)cyclopentanecarboxamide
CID 106182857
N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106355181
N-(4-chlorobutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106845327
N-(5-hydroxy-4-methylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103861947
N-[2-(ethylamino)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119507185
N-(3-hydroxy-4-methylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 111461165
N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide
CID 106184471
N-(4-chloro-1-methoxybutan-2-yl)-2-cyclopropylpropanamide
CID 106155081
N-(2-aminopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115737763
N-(4-bromopentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106131544

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 106155078) is N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is COCC(CCCl)NC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is HPXDFKDRNQQVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClF3NO2/c1-20-8-11(5-6-14)18-12(19)9-3-2-4-10(7-9)13(15,16)17/h9-11H,2-8H2,1H3,(H,18,19).
What are the key properties of N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 315.76 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 106155078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).