N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide

C16H12BrClFNO — CID 4653770

IUPACN-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C=Cc2c(F)cccc2Cl)c(Br)c1
InChIInChI=1S/C16H12BrClFNO/c1-10-5-7-15(12(17)9-10)20-16(21)8-6-11-13(18)3-2-4-14(11)19/h2-9H,1H3,(H,20,21)
InChIKeyHTPDDETZNHJCMJ-UHFFFAOYSA-N
MW368.63 g/mol
LogP5.20
Rot. Bonds3

About N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide

N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide (PubChem CID 4653770) has the molecular formula C16H12BrClFNO and a molecular weight of 368.63 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
PubChem CID4653770
Molecular FormulaC16H12BrClFNO
Molecular Weight368.63 g/mol
Exact Mass366.98
IUPAC NameN-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C=Cc2c(F)cccc2Cl)c(Br)c1
InChIInChI=1S/C16H12BrClFNO/c1-10-5-7-15(12(17)9-10)20-16(21)8-6-11-13(18)3-2-4-14(11)19/h2-9H,1H3,(H,20,21)
InChIKeyHTPDDETZNHJCMJ-UHFFFAOYSA-N
XLogP5.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)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

(E)-3-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6138272
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 6031428
3-(2,6-dichlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 732081
(E)-N-(2-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 1001666
methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 24659361
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621
(E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 896275
(E)-3-(2-chloro-6-fluorophenyl)-N-[6-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6165611
(E)-N-(2-bromo-4-methylphenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 26524126
N-(2-bromo-4-methylphenyl)-3-chloro-2-fluorobenzamide
CID 81004240
N-(2-bromo-4-methylphenyl)-2,6-difluorobenzamide
CID 24689737

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide (CID 4653770) is N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide is Cc1ccc(NC(=O)C=Cc2c(F)cccc2Cl)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The InChIKey is HTPDDETZNHJCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO/c1-10-5-7-15(12(17)9-10)20-16(21)8-6-11-13(18)3-2-4-14(11)19/h2-9H,1H3,(H,20,21).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide has a molecular weight of 368.63 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 4653770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).