ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate

C13H16FNO2 — CID 58288185

IUPACethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1ccc(F)c(N)c1
InChIInChI=1S/C13H16FNO2/c1-4-17-13(16)9(3)8(2)10-5-6-11(14)12(15)7-10/h5-7H,4,15H2,1-3H3/b9-8-
InChIKeyIBDRJWBVDRPWFI-HJWRWDBZSA-N
MW237.27 g/mol
LogP2.76
Rot. Bonds3

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

ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate (PubChem CID 58288185) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate
PubChem CID58288185
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Nameethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1ccc(F)c(N)c1
InChIInChI=1S/C13H16FNO2/c1-4-17-13(16)9(3)8(2)10-5-6-11(14)12(15)7-10/h5-7H,4,15H2,1-3H3/b9-8-
InChIKeyIBDRJWBVDRPWFI-HJWRWDBZSA-N
XLogP2.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.76
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

ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate
CID 146646679
propyl 3-amino-4-fluorobenzoate
CID 60834719
[(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate
CID 174670646
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
(E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid
CID 67216006
ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate
CID 113420097
methoxymethyl 3-amino-4-fluorobenzoate
CID 65364698
ethyl N-(3-amino-4-fluorophenyl)carbamate
CID 22005857
1-(3-amino-4-fluorophenyl)-2-(diethylamino)ethanone
CID 96659527
ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate
CID 104503469
3-amino-4-fluorobenzohydrazide;hydrochloride
CID 131133629
3-amino-4-fluoro-N-octylbenzamide
CID 115565836

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate?
The IUPAC name of ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate (CID 58288185) is ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate is CCOC(=O)/C(C)=C(/C)c1ccc(F)c(N)c1.
What is the InChIKey of ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate?
The InChIKey is IBDRJWBVDRPWFI-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-4-17-13(16)9(3)8(2)10-5-6-11(14)12(15)7-10/h5-7H,4,15H2,1-3H3/b9-8-.
What are the key properties of ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate?
ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate has a molecular weight of 237.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate is sourced from PubChem (CID 58288185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).