methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate

C10H9ClFNO2 — CID 23003467

IUPACmethyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c(Cl)cc1N
InChIInChI=1S/C10H9ClFNO2/c1-15-10(14)3-2-6-4-8(12)7(11)5-9(6)13/h2-5H,13H2,1H3/b3-2+
InChIKeyNTPWBUHAIFKHKW-NSCUHMNNSA-N
MW229.64 g/mol
LogP2.25
Rot. Bonds2

About methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate

methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate (PubChem CID 23003467) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate
PubChem CID23003467
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Namemethyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c(Cl)cc1N
InChIInChI=1S/C10H9ClFNO2/c1-15-10(14)3-2-6-4-8(12)7(11)5-9(6)13/h2-5H,13H2,1H3/b3-2+
InChIKeyNTPWBUHAIFKHKW-NSCUHMNNSA-N
XLogP2.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 139225007
CID 139225007
CID 12134038
CID 12134038
CID 122533927
CID 122533927
CID 11240788
CID 11240788
CID 53439609
CID 53439609
CID 11806361
CID 11806361
CID 14925557
CID 14925557
CID 69159148
CID 69159148
CID 13363850
CID 13363850
CID 15679588
CID 15679588
CID 22914073
CID 22914073
CID 23003213
CID 23003213

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate (CID 23003467) is methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate is COC(=O)/C=C/c1cc(F)c(Cl)cc1N.
What is the InChIKey of methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate?
The InChIKey is NTPWBUHAIFKHKW-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c1-15-10(14)3-2-6-4-8(12)7(11)5-9(6)13/h2-5H,13H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate?
methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate has a molecular weight of 229.64 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 23003467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).