2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide

C11H17ClFNO — CID 91519479

IUPAC2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide
SMILESC=C1CC(C(=O)NC(C)C)C(Cl)CC1F
InChIInChI=1S/C11H17ClFNO/c1-6(2)14-11(15)8-4-7(3)10(13)5-9(8)12/h6,8-10H,3-5H2,1-2H3,(H,14,15)
InChIKeyDOZAWEDWJDWPAW-UHFFFAOYSA-N
MW233.71 g/mol
LogP2.42
Rot. Bonds2

About 2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide

2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 91519479) has the molecular formula C11H17ClFNO and a molecular weight of 233.71 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID91519479
Molecular FormulaC11H17ClFNO
Molecular Weight233.71 g/mol
Exact Mass233.10
IUPAC Name2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide
SMILESC=C1CC(C(=O)NC(C)C)C(Cl)CC1F
InChIInChI=1S/C11H17ClFNO/c1-6(2)14-11(15)8-4-7(3)10(13)5-9(8)12/h6,8-10H,3-5H2,1-2H3,(H,14,15)
InChIKeyDOZAWEDWJDWPAW-UHFFFAOYSA-N
XLogP2.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.71
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide (CID 91519479) is 2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide is C=C1CC(C(=O)NC(C)C)C(Cl)CC1F.
What is the InChIKey of 2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is DOZAWEDWJDWPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClFNO/c1-6(2)14-11(15)8-4-7(3)10(13)5-9(8)12/h6,8-10H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide?
2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 233.71 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-methylidene-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 91519479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).