2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid

C10H9ClFNO2 — CID 103261363

IUPAC2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H9ClFNO2/c1-6(10(14)15)5-13-7-2-3-9(12)8(11)4-7/h2-4,13H,1,5H2,(H,14,15)
InChIKeyKQMUUZNSOARAID-UHFFFAOYSA-N
MW229.64 g/mol
LogP2.53
Rot. Bonds4

About 2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid

2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid (PubChem CID 103261363) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid
PubChem CID103261363
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Name2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H9ClFNO2/c1-6(10(14)15)5-13-7-2-3-9(12)8(11)4-7/h2-4,13H,1,5H2,(H,14,15)
InChIKeyKQMUUZNSOARAID-UHFFFAOYSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 52.53
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-(3-chloro-4-fluoroanilino)-N-(2,4-dichlorophenyl)acetamide
CID 26437681
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
2-[[(5-chloro-3-pyridinyl)amino]methyl]prop-2-enoic acid
CID 164647717
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 9099614
(2S)-1-(3-chloro-4-fluoroanilino)propan-2-ol
CID 39240659
2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid
CID 103238968
butyl 2-(3-chloro-4-fluoroanilino)acetate
CID 83109062
2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide
CID 109008699
2-(3-chloro-4-fluoroanilino)-N-(4-cyanophenyl)acetamide
CID 9099605
2-(3-chloro-4-fluoroanilino)-N-(2-chloro-4-methylphenyl)acetamide
CID 9099592
2-[(2,4,5-trichloroanilino)methyl]prop-2-enoic acid
CID 103232496
2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid
CID 103255955

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid (CID 103261363) is 2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid is C=C(CNc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid?
The InChIKey is KQMUUZNSOARAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c1-6(10(14)15)5-13-7-2-3-9(12)8(11)4-7/h2-4,13H,1,5H2,(H,14,15).
What are the key properties of 2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid?
2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid has a molecular weight of 229.64 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluoroanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103261363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).