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

C10H7BrF3NO2 — CID 118999666

IUPAC(E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESNc1c(/C=C/C(=O)O)ccc(C(F)(F)F)c1Br
InChIInChI=1S/C10H7BrF3NO2/c11-8-6(10(12,13)14)3-1-5(9(8)15)2-4-7(16)17/h1-4H,15H2,(H,16,17)/b4-2+
InChIKeyHNBKVMBOFINHRO-DUXPYHPUSA-N
MW310.07 g/mol
LogP3.15
Rot. Bonds2

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

(E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 118999666) has the molecular formula C10H7BrF3NO2 and a molecular weight of 310.07 g/mol. Its IUPAC name is (E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID118999666
Molecular FormulaC10H7BrF3NO2
Molecular Weight310.07 g/mol
Exact Mass308.96
IUPAC Name(E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESNc1c(/C=C/C(=O)O)ccc(C(F)(F)F)c1Br
InChIInChI=1S/C10H7BrF3NO2/c11-8-6(10(12,13)14)3-1-5(9(8)15)2-4-7(16)17/h1-4H,15H2,(H,16,17)/b4-2+
InChIKeyHNBKVMBOFINHRO-DUXPYHPUSA-N
XLogP3.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.07
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134624085
(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134623557
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
(E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313359
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177398
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999485
3-[4-bromo-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482776
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 118999666) is (E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid is Nc1c(/C=C/C(=O)O)ccc(C(F)(F)F)c1Br.
What is the InChIKey of (E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is HNBKVMBOFINHRO-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H7BrF3NO2/c11-8-6(10(12,13)14)3-1-5(9(8)15)2-4-7(16)17/h1-4H,15H2,(H,16,17)/b4-2+.
What are the key properties of (E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 310.07 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-amino-3-bromo-4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118999666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).