2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid

C10H9BrFNO2 — CID 103238968

IUPAC2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C10H9BrFNO2/c1-6(10(14)15)5-13-9-4-7(11)2-3-8(9)12/h2-4,13H,1,5H2,(H,14,15)
InChIKeyKCSPJQUUUJQUPT-UHFFFAOYSA-N
MW274.09 g/mol
LogP2.64
Rot. Bonds4

About 2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid

2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid (PubChem CID 103238968) has the molecular formula C10H9BrFNO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid
PubChem CID103238968
Molecular FormulaC10H9BrFNO2
Molecular Weight274.09 g/mol
Exact Mass272.98
IUPAC Name2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C10H9BrFNO2/c1-6(10(14)15)5-13-9-4-7(11)2-3-8(9)12/h2-4,13H,1,5H2,(H,14,15)
InChIKeyKCSPJQUUUJQUPT-UHFFFAOYSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-fluoroanilino)acetic acid
CID 43555633
2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid
CID 103247263
2-(5-bromo-2-fluoroanilino)-N-(4-bromophenyl)acetamide
CID 43555709
3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid
CID 79623525
5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline
CID 114472052
2-[(3-fluoro-2-iodoanilino)methyl]prop-2-enoic acid
CID 130499303
2-(5-bromo-2-fluoroanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 54957373
3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid
CID 64582664
(2R)-1-(5-bromo-2-fluoroanilino)propan-2-ol
CID 93345470
N-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanamide
CID 63939054
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid (CID 103238968) is 2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid is C=C(CNc1cc(Br)ccc1F)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid?
The InChIKey is KCSPJQUUUJQUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO2/c1-6(10(14)15)5-13-9-4-7(11)2-3-8(9)12/h2-4,13H,1,5H2,(H,14,15).
What are the key properties of 2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid?
2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid has a molecular weight of 274.09 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103238968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).