5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride

C13H15ClF2N2OS — CID 176716495

IUPAC5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride
SMILES[H]/N=C(\C)c1cc(C(=O)Cl)sc1NC1CCC(F)(F)CC1
InChIInChI=1S/C13H15ClF2N2OS/c1-7(17)9-6-10(11(14)19)20-12(9)18-8-2-4-13(15,16)5-3-8/h6,8,17-18H,2-5H2,1H3/b17-7+
InChIKeyGNGJDJPHMHCIGP-REZTVBANSA-N
MW320.79 g/mol
LogP4.50
Rot. Bonds4

About 5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride

5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride (PubChem CID 176716495) has the molecular formula C13H15ClF2N2OS and a molecular weight of 320.79 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride
PubChem CID176716495
Molecular FormulaC13H15ClF2N2OS
Molecular Weight320.79 g/mol
Exact Mass320.06
IUPAC Name5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride
SMILES[H]/N=C(\C)c1cc(C(=O)Cl)sc1NC1CCC(F)(F)CC1
InChIInChI=1S/C13H15ClF2N2OS/c1-7(17)9-6-10(11(14)19)20-12(9)18-8-2-4-13(15,16)5-3-8/h6,8,17-18H,2-5H2,1H3/b17-7+
InChIKeyGNGJDJPHMHCIGP-REZTVBANSA-N
XLogP4.50
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide;molecular hydrogen
CID 176716487
5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide
CID 176716488
5-(Cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde
CID 143163376

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride (CID 176716495) is 5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride is [H]/N=C(\C)c1cc(C(=O)Cl)sc1NC1CCC(F)(F)CC1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride?
The InChIKey is GNGJDJPHMHCIGP-REZTVBANSA-N. The full InChI is InChI=1S/C13H15ClF2N2OS/c1-7(17)9-6-10(11(14)19)20-12(9)18-8-2-4-13(15,16)5-3-8/h6,8,17-18H,2-5H2,1H3/b17-7+.
What are the key properties of 5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride?
5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride has a molecular weight of 320.79 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride is sourced from PubChem (CID 176716495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).