ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C11H11ClFNO2 — CID 178058807

IUPACethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO2/c1-2-16-11(15)6-10(14)7-3-4-9(13)8(12)5-7/h3-6H,2,14H2,1H3/b10-6-
InChIKeyKTIGUKLFSIMMBL-POHAHGRESA-N
MW243.66 g/mol
LogP2.34
Rot. Bonds3

About ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate

ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 178058807) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID178058807
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Nameethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO2/c1-2-16-11(15)6-10(14)7-3-4-9(13)8(12)5-7/h3-6H,2,14H2,1H3/b10-6-
InChIKeyKTIGUKLFSIMMBL-POHAHGRESA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 178058807) is ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate is CCOC(=O)/C=C(\N)c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is KTIGUKLFSIMMBL-POHAHGRESA-N. The full InChI is InChI=1S/C11H11ClFNO2/c1-2-16-11(15)6-10(14)7-3-4-9(13)8(12)5-7/h3-6H,2,14H2,1H3/b10-6-.
What are the key properties of ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 243.66 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 178058807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).