methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate

C16H14FNO2 — CID 10852277

IUPACmethyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1N)c1cccc(F)c1
InChIInChI=1S/C16H14FNO2/c1-20-16(19)14(11-6-4-7-13(17)9-11)10-12-5-2-3-8-15(12)18/h2-10H,18H2,1H3/b14-10+
InChIKeyKDYGNOYPPATBKG-GXDHUFHOSA-N
MW271.29 g/mol
LogP3.12
Rot. Bonds3

About methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate

methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate (PubChem CID 10852277) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate
PubChem CID10852277
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Namemethyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1N)c1cccc(F)c1
InChIInChI=1S/C16H14FNO2/c1-20-16(19)14(11-6-4-7-13(17)9-11)10-12-5-2-3-8-15(12)18/h2-10H,18H2,1H3/b14-10+
InChIKeyKDYGNOYPPATBKG-GXDHUFHOSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.12
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
CID 10542304
(Z)-3-(2-aminophenyl)-2-[3-[(Z)-2-(2-aminophenyl)-1-carboxyethenyl]phenyl]prop-2-enoic acid
CID 95564600
(Z)-3-(2-aminophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 5376034
methyl 3-fluorobenzoate
CID 521184
methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
CID 102379772
methyl (Z)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoate
CID 82017646
methyl (2Z)-2-[(2-aminophenyl)methylidene]-4,4,4-trihydroxy-3-oxobutanoate
CID 163765172
2-(3-fluorophenyl)but-2-enoic acid
CID 67719232
2-[(Z)-2-methoxy-2-phenylethenyl]aniline
CID 70402722
N-(2-amino-5-methoxyphenyl)-3-fluorobenzamide
CID 63258141
ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate
CID 122235883
methyl 2-amino-3-(3-fluorophenyl)-3-oxopropanoate
CID 102028983

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate (CID 10852277) is methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccccc1N)c1cccc(F)c1.
What is the InChIKey of methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate?
The InChIKey is KDYGNOYPPATBKG-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-20-16(19)14(11-6-4-7-13(17)9-11)10-12-5-2-3-8-15(12)18/h2-10H,18H2,1H3/b14-10+.
What are the key properties of methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate?
methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate has a molecular weight of 271.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 10852277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).