N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide

C18H27F2NO2 — CID 25239930

IUPACN-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide
SMILESCCC(C)C(=O)C1CC=CCC1C(=O)NC1CCC(F)CC1F
InChIInChI=1S/C18H27F2NO2/c1-3-11(2)17(22)13-6-4-5-7-14(13)18(23)21-16-9-8-12(19)10-15(16)20/h4-5,11-16H,3,6-10H2,1-2H3,(H,21,23)
InChIKeySISVCARAVJVUCZ-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.53
Rot. Bonds5

About N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide

N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide (PubChem CID 25239930) has the molecular formula C18H27F2NO2 and a molecular weight of 327.42 g/mol. Its IUPAC name is N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide
PubChem CID25239930
Molecular FormulaC18H27F2NO2
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC NameN-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide
SMILESCCC(C)C(=O)C1CC=CCC1C(=O)NC1CCC(F)CC1F
InChIInChI=1S/C18H27F2NO2/c1-3-11(2)17(22)13-6-4-5-7-14(13)18(23)21-16-9-8-12(19)10-15(16)20/h4-5,11-16H,3,6-10H2,1-2H3,(H,21,23)
InChIKeySISVCARAVJVUCZ-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide (CID 25239930) is N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide is CCC(C)C(=O)C1CC=CCC1C(=O)NC1CCC(F)CC1F.
What is the InChIKey of N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is SISVCARAVJVUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2NO2/c1-3-11(2)17(22)13-6-4-5-7-14(13)18(23)21-16-9-8-12(19)10-15(16)20/h4-5,11-16H,3,6-10H2,1-2H3,(H,21,23).
What are the key properties of N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide?
N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 327.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorocyclohexyl)-6-(2-methylbutanoyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 25239930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).