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

C10H8F3NO2 — CID 104830889

IUPAC(E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESN/C(=C/c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)7-4-2-1-3-6(7)5-8(14)9(15)16/h1-5H,14H2,(H,15,16)/b8-5+
InChIKeyJTLIYOYRCLBUHC-VMPITWQZSA-N
MW231.17 g/mol
LogP2.09
Rot. Bonds2

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

(E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 104830889) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is (E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID104830889
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name(E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESN/C(=C/c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)7-4-2-1-3-6(7)5-8(14)9(15)16/h1-5H,14H2,(H,15,16)/b8-5+
InChIKeyJTLIYOYRCLBUHC-VMPITWQZSA-N
XLogP2.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.09
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

Phenyldehydroalanine
CID 5702627
2-(Trifluoromethyl)cinnamic acid, (E)-
CID 719625
3-(2-(Trifluoromethyl)phenyl)-2-propenoic acid
CID 74939
2-Amino-3-phenyl-2-propenoic Acid
CID 193432
Styryldehydroalanine
CID 6443639
N-trifluoroacetylaminocinnamic acid
CID 85653026
4,4-Difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid
CID 91507514
Aethyl-Amidozimmtsaure
CID 69845269
2-acetamido-3-[2-(trifluoromethyl)phenyl]prop-2-enoic Acid
CID 708379
(E)-2-acetamido-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 5396281
2-Propenoic acid, 2-(acetylamino)-3-[2-(trifluoromethyl)phenyl]-
CID 7542571
(Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid
CID 18441895

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 104830889) is (E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid is N/C(=C/c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of (E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is JTLIYOYRCLBUHC-VMPITWQZSA-N. The full InChI is InChI=1S/C10H8F3NO2/c11-10(12,13)7-4-2-1-3-6(7)5-8(14)9(15)16/h1-5H,14H2,(H,15,16)/b8-5+.
What are the key properties of (E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 231.17 g/mol, XLogP of 2.09, 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-[2-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104830889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).