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

C10H9ClFNO2 — CID 169479027

IUPACmethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(Cl)cc(F)c1N
InChIInChI=1S/C10H9ClFNO2/c1-15-9(14)3-2-6-4-7(11)5-8(12)10(6)13/h2-5H,13H2,1H3
InChIKeySSTMSLRNIGCGCS-UHFFFAOYSA-N
MW229.64 g/mol
LogP2.25
Rot. Bonds2

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

methyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate (PubChem CID 169479027) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is methyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate
PubChem CID169479027
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Namemethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(Cl)cc(F)c1N
InChIInChI=1S/C10H9ClFNO2/c1-15-9(14)3-2-6-4-7(11)5-8(12)10(6)13/h2-5H,13H2,1H3
InChIKeySSTMSLRNIGCGCS-UHFFFAOYSA-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'}

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Related Compounds

methyl (E)-3-(2-amino-3-fluorophenyl)acrylate
CID 12134038
3-(4-Chloro-2-aminophenyl)acrylic acid ethyl ester
CID 11806361
Methyl (2E)-3-(2-amino-4-chlorophenyl)-2-propenoate
CID 14925557
methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate
CID 15113909
ethyl (E)-3-(2-amino-5-chlorophenyl)acrylate
CID 69159148
ethyl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate
CID 13363850
propan-2-yl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate
CID 15679588
(E)-3-(2-Amino-5-chlorophenyl)acrylic acid
CID 22293816
methyl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate
CID 22914073
Letermovir Impurity 73
CID 23003213
(E)-Methyl 3-(2-amino-4-fluorophenyl)acrylate
CID 23003313
methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate
CID 23003467

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate (CID 169479027) is methyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate is COC(=O)C=Cc1cc(Cl)cc(F)c1N.
What is the InChIKey of methyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate?
The InChIKey is SSTMSLRNIGCGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c1-15-9(14)3-2-6-4-7(11)5-8(12)10(6)13/h2-5H,13H2,1H3.
What are the key properties of methyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate?
methyl 3-(2-amino-5-chloro-3-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 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 169479027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).