N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide

C13H20ClF2NO — CID 114146891

IUPACN-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(NCC1CCC(Cl)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H20ClF2NO/c14-11-2-1-9(7-11)8-17-12(18)10-3-5-13(15,16)6-4-10/h9-11H,1-8H2,(H,17,18)
InChIKeyVGCDAROMIWBIQK-UHFFFAOYSA-N
MW279.76 g/mol
LogP3.34
Rot. Bonds3

About N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 114146891) has the molecular formula C13H20ClF2NO and a molecular weight of 279.76 g/mol. Its IUPAC name is N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID114146891
Molecular FormulaC13H20ClF2NO
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC NameN-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(NCC1CCC(Cl)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H20ClF2NO/c14-11-2-1-9(7-11)8-17-12(18)10-3-5-13(15,16)6-4-10/h9-11H,1-8H2,(H,17,18)
InChIKeyVGCDAROMIWBIQK-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
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-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide (CID 114146891) is N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide is O=C(NCC1CCC(Cl)C1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is VGCDAROMIWBIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF2NO/c14-11-2-1-9(7-11)8-17-12(18)10-3-5-13(15,16)6-4-10/h9-11H,1-8H2,(H,17,18).
What are the key properties of N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 279.76 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclopentyl)methyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 114146891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).