ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate

C12H13ClFNO2 — CID 143903381

IUPACethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\N)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO2/c1-2-17-12(16)7-8(15)6-9-10(13)4-3-5-11(9)14/h3-5,7H,2,6,15H2,1H3/b8-7-
InChIKeyOLSYSFIGRUZTCF-FPLPWBNLSA-N
MW257.69 g/mol
LogP2.43
Rot. Bonds4

About ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate

ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate (PubChem CID 143903381) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate
PubChem CID143903381
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Nameethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\N)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO2/c1-2-17-12(16)7-8(15)6-9-10(13)4-3-5-11(9)14/h3-5,7H,2,6,15H2,1H3/b8-7-
InChIKeyOLSYSFIGRUZTCF-FPLPWBNLSA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.43
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

ethyl (Z)-3-amino-4,4-difluoro-4-phenylbut-2-enoate
CID 11447839
ethyl (Z)-3-amino-4-(3-fluorophenyl)but-2-enoate
CID 44157634
Ethyl 3-amino-3-(4-chlorophenyl)acrylate
CID 100999922
ethyl (E)-3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate
CID 13363850
ethyl (2Z)-3-amino-4-(4-fluorophenyl)-2-butenoate
CID 18441994
ethyl (2Z)-3-amino-5-(4-fluorophenyl)-2-pentenoate
CID 18441995
(Z)-Methyl 3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 49817597
Ethyl 3-(5-amino-2-chloro-4-fluorophenyl)prop-2-enoate
CID 53931757
Ethyl 3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 57518394
(2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxo-hexa-2,5-dienoic acid ethyl ester
CID 59612108
3-Amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid ethyl ester
CID 66686964
ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate
CID 67128483

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate (CID 143903381) is ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate is CCOC(=O)/C=C(\N)Cc1c(F)cccc1Cl.
What is the InChIKey of ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate?
The InChIKey is OLSYSFIGRUZTCF-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-2-17-12(16)7-8(15)6-9-10(13)4-3-5-11(9)14/h3-5,7H,2,6,15H2,1H3/b8-7-.
What are the key properties of ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate?
ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate has a molecular weight of 257.69 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate is sourced from PubChem (CID 143903381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).