(E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid

C10H9ClFNO2 — CID 130520869

IUPAC(E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid
SMILESCc1cc(N/C=C/C(=O)O)c(Cl)cc1F
InChIInChI=1S/C10H9ClFNO2/c1-6-4-9(7(11)5-8(6)12)13-3-2-10(14)15/h2-5,13H,1H3,(H,14,15)/b3-2+
InChIKeyIOBOHUAUKINLPF-NSCUHMNNSA-N
MW229.64 g/mol
LogP2.80
Rot. Bonds3

About (E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid

(E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid (PubChem CID 130520869) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid
PubChem CID130520869
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Name(E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid
SMILESCc1cc(N/C=C/C(=O)O)c(Cl)cc1F
InChIInChI=1S/C10H9ClFNO2/c1-6-4-9(7(11)5-8(6)12)13-3-2-10(14)15/h2-5,13H,1H3,(H,14,15)/b3-2+
InChIKeyIOBOHUAUKINLPF-NSCUHMNNSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 52.80
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

(E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid
CID 103236417
(E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid
CID 103265079
3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
CID 130520765
3-(3-chloro-4-methylanilino)prop-2-enoic acid
CID 4755178
3-chloro-N-(2-chloro-4-fluoro-5-methylphenyl)propanamide
CID 130520854
6-amino-N-(2-chloro-4-fluoro-5-methylphenyl)hexanamide
CID 112734750
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
N-(2-chloro-4-fluoro-5-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 112734747
(E)-3-(2,3-dichloroanilino)prop-2-enoic acid
CID 103236214
N-(2-chloro-5-fluoro-4-methylphenyl)-2-oxopropanamide
CID 115175416
N-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxyacetamide
CID 115139648

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid (CID 130520869) is (E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid is Cc1cc(N/C=C/C(=O)O)c(Cl)cc1F.
What is the InChIKey of (E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid?
The InChIKey is IOBOHUAUKINLPF-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c1-6-4-9(7(11)5-8(6)12)13-3-2-10(14)15/h2-5,13H,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid?
(E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid has a molecular weight of 229.64 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid is sourced from PubChem (CID 130520869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).