3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide

C16H19ClFNO2 — CID 76945871

IUPAC3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide
SMILESO=C(C=Cc1c(F)cccc1Cl)NC1(CO)CCCCC1
InChIInChI=1S/C16H19ClFNO2/c17-13-5-4-6-14(18)12(13)7-8-15(21)19-16(11-20)9-2-1-3-10-16/h4-8,20H,1-3,9-11H2,(H,19,21)
InChIKeyZJBJGYJAFJLHFK-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.30
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide

3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide (PubChem CID 76945871) has the molecular formula C16H19ClFNO2 and a molecular weight of 311.78 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide
PubChem CID76945871
Molecular FormulaC16H19ClFNO2
Molecular Weight311.78 g/mol
Exact Mass311.11
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide
SMILESO=C(C=Cc1c(F)cccc1Cl)NC1(CO)CCCCC1
InChIInChI=1S/C16H19ClFNO2/c17-13-5-4-6-14(18)12(13)7-8-15(21)19-16(11-20)9-2-1-3-10-16/h4-8,20H,1-3,9-11H2,(H,19,21)
InChIKeyZJBJGYJAFJLHFK-UHFFFAOYSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide 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

3-(3-chlorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945718
(E)-3-(2-chloro-6-fluorophenyl)-N-cyclohexylprop-2-enamide
CID 896747
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
(E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
CID 107301757
3-(2-chloro-6-fluorophenyl)-N-cyclopropylprop-2-enamide
CID 3685780
3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
2,6-dichloro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 62519426
(E)-3-(2-chloro-6-fluorophenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919047
3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide
CID 79193896
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide (CID 76945871) is 3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide is O=C(C=Cc1c(F)cccc1Cl)NC1(CO)CCCCC1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide?
The InChIKey is ZJBJGYJAFJLHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO2/c17-13-5-4-6-14(18)12(13)7-8-15(21)19-16(11-20)9-2-1-3-10-16/h4-8,20H,1-3,9-11H2,(H,19,21).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide?
3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide has a molecular weight of 311.78 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide is sourced from PubChem (CID 76945871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).