N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide

C13H20ClF2NO — CID 102872739

IUPACN-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(C1CCC(F)(F)CC1)N(CCCl)C1CCC1
InChIInChI=1S/C13H20ClF2NO/c14-8-9-17(11-2-1-3-11)12(18)10-4-6-13(15,16)7-5-10/h10-11H,1-9H2
InChIKeyARLKDKYUQTVOFX-UHFFFAOYSA-N
MW279.76 g/mol
LogP3.43
Rot. Bonds4

About N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide

N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 102872739) has the molecular formula C13H20ClF2NO and a molecular weight of 279.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide
PubChem CID102872739
Molecular FormulaC13H20ClF2NO
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC NameN-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(C1CCC(F)(F)CC1)N(CCCl)C1CCC1
InChIInChI=1S/C13H20ClF2NO/c14-8-9-17(11-2-1-3-11)12(18)10-4-6-13(15,16)7-5-10/h10-11H,1-9H2
InChIKeyARLKDKYUQTVOFX-UHFFFAOYSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 53.43
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-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide (CID 102872739) is N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide is O=C(C1CCC(F)(F)CC1)N(CCCl)C1CCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is ARLKDKYUQTVOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF2NO/c14-8-9-17(11-2-1-3-11)12(18)10-4-6-13(15,16)7-5-10/h10-11H,1-9H2.
What are the key properties of N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide?
N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 279.76 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclobutyl-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 102872739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).