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

C11H11ClFNO2 — CID 169480383

IUPACethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(F)c1N
InChIInChI=1S/C11H11ClFNO2/c1-2-16-10(15)4-3-7-5-8(12)6-9(13)11(7)14/h3-6H,2,14H2,1H3
InChIKeyFJTAPMDKLJKCAP-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.64
Rot. Bonds3

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

ethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate (PubChem CID 169480383) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate
PubChem CID169480383
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Nameethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(F)c1N
InChIInChI=1S/C11H11ClFNO2/c1-2-16-10(15)4-3-7-5-8(12)6-9(13)11(7)14/h3-6H,2,14H2,1H3
InChIKeyFJTAPMDKLJKCAP-UHFFFAOYSA-N
XLogP2.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 52.64
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
ethyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate
CID 122533927
3-(4-Chloro-2-aminophenyl)acrylic acid ethyl ester
CID 11806361
Methyl (2E)-3-(2-amino-4-chlorophenyl)-2-propenoate
CID 14925557
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
methyl (E)-3-(2-amino-4-chloro-5-fluorophenyl)prop-2-enoate
CID 23003467
Propan-2-yl 3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate
CID 53847384
Ethyl 3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate
CID 53931757

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate (CID 169480383) is ethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(Cl)cc(F)c1N.
What is the InChIKey of ethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate?
The InChIKey is FJTAPMDKLJKCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2/c1-2-16-10(15)4-3-7-5-8(12)6-9(13)11(7)14/h3-6H,2,14H2,1H3.
What are the key properties of ethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate?
ethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate has a molecular weight of 243.66 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 169480383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).