(E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide

C15H12BrFN2O — CID 115342735

IUPAC(E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)Nc2ccc(F)cc2Br)c1
InChIInChI=1S/C15H12BrFN2O/c16-13-9-11(17)5-6-14(13)19-15(20)7-4-10-2-1-3-12(18)8-10/h1-9H,18H2,(H,19,20)/b7-4+
InChIKeyKQTNTVXNYPTTBG-QPJJXVBHSA-N
MW335.18 g/mol
LogP3.82
Rot. Bonds3

About (E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide

(E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide (PubChem CID 115342735) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide
PubChem CID115342735
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name(E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)Nc2ccc(F)cc2Br)c1
InChIInChI=1S/C15H12BrFN2O/c16-13-9-11(17)5-6-14(13)19-15(20)7-4-10-2-1-3-12(18)8-10/h1-9H,18H2,(H,19,20)/b7-4+
InChIKeyKQTNTVXNYPTTBG-QPJJXVBHSA-N
XLogP3.82
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.82
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

N-(2-bromo-4-fluorophenyl)-3-phenylprop-2-enamide
CID 74868716
(E)-3-(3-aminophenyl)-N-(4-fluoro-2-iodophenyl)prop-2-enamide
CID 115344597
(E)-3-(3-aminophenyl)-N-(4-fluoro-2-methoxyphenyl)prop-2-enamide
CID 115343780
(E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide
CID 107625190
(E)-3-(3-aminophenyl)-N-(5-fluoro-2-pyridinyl)prop-2-enamide
CID 115344407
(E)-3-(3-aminophenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 39371944
(E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide
CID 115344427
(E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide
CID 107620216
(E)-3-(3-aminophenyl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 39403849
N-(2-bromo-4-fluorophenyl)-3-methylbut-2-enamide
CID 43134331
(E)-3-(3-aminophenyl)-N-(4-hydroxy-2,5-dimethylphenyl)prop-2-enamide
CID 106954289
(2E,4E)-N-(2-bromo-4-fluorophenyl)hexa-2,4-dienamide
CID 43134311

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide (CID 115342735) is (E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide is Nc1cccc(/C=C/C(=O)Nc2ccc(F)cc2Br)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide?
The InChIKey is KQTNTVXNYPTTBG-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c16-13-9-11(17)5-6-14(13)19-15(20)7-4-10-2-1-3-12(18)8-10/h1-9H,18H2,(H,19,20)/b7-4+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide has a molecular weight of 335.18 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 115342735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).