3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid

C16H13BrFNO2 — CID 76999934

IUPAC3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
SMILESCN(c1ccc(F)cc1)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C16H13BrFNO2/c1-19(14-7-5-13(18)6-8-14)15-10-12(17)4-2-11(15)3-9-16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyAULSPGUWXSOJBL-UHFFFAOYSA-N
MW350.19 g/mol
LogP4.45
Rot. Bonds4

About 3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid

3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid (PubChem CID 76999934) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is 3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
PubChem CID76999934
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
SMILESCN(c1ccc(F)cc1)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C16H13BrFNO2/c1-19(14-7-5-13(18)6-8-14)15-10-12(17)4-2-11(15)3-9-16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyAULSPGUWXSOJBL-UHFFFAOYSA-N
XLogP4.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 52942378
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7-bromo-2-ethoxy-1-[(3-fluorophenyl)methyl]-4-methyl-2H-quinoline-3-carboxylic acid
CID 117899915
7-bromo-2-ethoxy-1-[(4-fluorophenyl)methyl]-4-methyl-2H-quinoline-3-carboxylic acid
CID 117899988
7-Bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid
CID 123709099
7-Bromo-1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid
CID 123939755
7-Bromo-1-ethyl-6-fluoroquinolin-2-one
CID 140357192
7-bromo-1-[(4-fluorophenyl)methyl]-2-methoxy-4-methyl-2H-quinoline-3-carboxylic acid
CID 142714889
7-bromo-1-[(3-fluorophenyl)methyl]-2-methoxy-4-methyl-2H-quinoline-3-carboxylic acid
CID 142714900
3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid
CID 163377882
8-bromo-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid
CID 176141893
7-Bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylic acid
CID 176183804

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid (CID 76999934) is 3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid is CN(c1ccc(F)cc1)c1cc(Br)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid?
The InChIKey is AULSPGUWXSOJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c1-19(14-7-5-13(18)6-8-14)15-10-12(17)4-2-11(15)3-9-16(20)21/h2-10H,1H3,(H,20,21).
What are the key properties of 3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid?
3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid has a molecular weight of 350.19 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76999934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).