(E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid

C10H7F4NO2 — CID 107289865

IUPAC(E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESN/C(=C/c1ccc(F)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C10H7F4NO2/c11-7-2-1-5(4-8(15)9(16)17)3-6(7)10(12,13)14/h1-4H,15H2,(H,16,17)/b8-4+
InChIKeyMCUPYOIOVYITCH-XBXARRHUSA-N
MW249.16 g/mol
LogP2.23
Rot. Bonds2

About (E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 107289865) has the molecular formula C10H7F4NO2 and a molecular weight of 249.16 g/mol. Its IUPAC name is (E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID107289865
Molecular FormulaC10H7F4NO2
Molecular Weight249.16 g/mol
Exact Mass249.04
IUPAC Name(E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESN/C(=C/c1ccc(F)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C10H7F4NO2/c11-7-2-1-5(4-8(15)9(16)17)3-6(7)10(12,13)14/h1-4H,15H2,(H,16,17)/b8-4+
InChIKeyMCUPYOIOVYITCH-XBXARRHUSA-N
XLogP2.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

m-(Trifluoromethyl)cinnamic acid
CID 719451
Phenyldehydroalanine
CID 5702627
trans-3,5-Bis(trifluoromethyl)cinnamic acid
CID 2063615
2-Fluoro-5-(trifluoromethyl)cinnamic acid
CID 5702893
4-Fluoro-3-(trifluoromethyl)cinnamic acid
CID 5702897
(E)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 81827491
2-Fluoro-3-(trifluoromethyl)cinnamic acid
CID 5702892
3-Fluoro-5-(trifluoromethyl)cinnamic acid
CID 5702895
2-Amino-3-phenyl-2-propenoic Acid
CID 193432
3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoic Acid
CID 2773212
(E)-3-(Trifluoromethyl)cinnamic acid
CID 85527
3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic Acid
CID 2737580

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 107289865) is (E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid is N/C(=C/c1ccc(F)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is MCUPYOIOVYITCH-XBXARRHUSA-N. The full InChI is InChI=1S/C10H7F4NO2/c11-7-2-1-5(4-8(15)9(16)17)3-6(7)10(12,13)14/h1-4H,15H2,(H,16,17)/b8-4+.
What are the key properties of (E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 249.16 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107289865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).