N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide

C14H21ClF3NO — CID 104622732

IUPACN-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCN(CC1CC(Cl)C1)C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H21ClF3NO/c1-19(8-9-6-10(15)7-9)13(20)11-4-2-3-5-12(11)14(16,17)18/h9-12H,2-8H2,1H3
InChIKeyDOJTWYWTIBSJGU-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.83
Rot. Bonds3

About N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622732) has the molecular formula C14H21ClF3NO and a molecular weight of 311.78 g/mol. Its IUPAC name is N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622732
Molecular FormulaC14H21ClF3NO
Molecular Weight311.78 g/mol
Exact Mass311.13
IUPAC NameN-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCN(CC1CC(Cl)C1)C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H21ClF3NO/c1-19(8-9-6-10(15)7-9)13(20)11-4-2-3-5-12(11)14(16,17)18/h9-12H,2-8H2,1H3
InChIKeyDOJTWYWTIBSJGU-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622732) is N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide is CN(CC1CC(Cl)C1)C(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is DOJTWYWTIBSJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClF3NO/c1-19(8-9-6-10(15)7-9)13(20)11-4-2-3-5-12(11)14(16,17)18/h9-12H,2-8H2,1H3.
What are the key properties of N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 311.78 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclobutyl)methyl]-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).