(E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide

C16H14ClFN2O — CID 39433531

IUPAC(E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(F)c(N)c2)cc1Cl
InChIInChI=1S/C16H14ClFN2O/c1-10-2-5-12(9-13(10)17)20-16(21)7-4-11-3-6-14(18)15(19)8-11/h2-9H,19H2,1H3,(H,20,21)/b7-4+
InChIKeyWBBBXMVVDWJBMD-QPJJXVBHSA-N
MW304.75 g/mol
LogP4.02
Rot. Bonds3

About (E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide

(E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide (PubChem CID 39433531) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is (E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
PubChem CID39433531
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name(E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(F)c(N)c2)cc1Cl
InChIInChI=1S/C16H14ClFN2O/c1-10-2-5-12(9-13(10)17)20-16(21)7-4-11-3-6-14(18)15(19)8-11/h2-9H,19H2,1H3,(H,20,21)/b7-4+
InChIKeyWBBBXMVVDWJBMD-QPJJXVBHSA-N
XLogP4.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide
CID 24659674
N-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 883171
N,3-bis(3,4-difluorophenyl)prop-2-enamide
CID 71420101
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 6031428
(E)-N-(3-acetamido-4-methylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 54777513
(E)-3-(3-chloro-4-methylphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26695081
(E)-3-(4-chlorophenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 7925553
(E)-3-(3-chloro-4-methylphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783784
(E)-N-(3-amino-4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 28867683
(E)-N-(3-amino-4-chlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 28867808
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149
(E)-N-(3-amino-4-ethylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 28867707

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide (CID 39433531) is (E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2ccc(F)c(N)c2)cc1Cl.
What is the InChIKey of (E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide?
The InChIKey is WBBBXMVVDWJBMD-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-10-2-5-12(9-13(10)17)20-16(21)7-4-11-3-6-14(18)15(19)8-11/h2-9H,19H2,1H3,(H,20,21)/b7-4+.
What are the key properties of (E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide?
(E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide has a molecular weight of 304.75 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 39433531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).