(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid

C10H5BrF3NO4 — CID 171000296

IUPAC(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br
InChIInChI=1S/C10H5BrF3NO4/c11-7-4-6(10(12,13)14)8(15(18)19)3-5(7)1-2-9(16)17/h1-4H,(H,16,17)/b2-1+
InChIKeyTWDOQVSUAGTJSI-OWOJBTEDSA-N
MW340.05 g/mol
LogP3.47
Rot. Bonds3

About (E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 171000296) has the molecular formula C10H5BrF3NO4 and a molecular weight of 340.05 g/mol. Its IUPAC name is (E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID171000296
Molecular FormulaC10H5BrF3NO4
Molecular Weight340.05 g/mol
Exact Mass338.94
IUPAC Name(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br
InChIInChI=1S/C10H5BrF3NO4/c11-7-4-6(10(12,13)14)8(15(18)19)3-5(7)1-2-9(16)17/h1-4H,(H,16,17)/b2-1+
InChIKeyTWDOQVSUAGTJSI-OWOJBTEDSA-N
XLogP3.47
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.05
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 154391342
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 169460868
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
(E)-3-(2-bromo-5-fluoro-4-iodophenyl)prop-2-enoic acid
CID 131331833
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
(E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000180
2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
CID 171015249
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 171000296) is (E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Br.
What is the InChIKey of (E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is TWDOQVSUAGTJSI-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H5BrF3NO4/c11-7-4-6(10(12,13)14)8(15(18)19)3-5(7)1-2-9(16)17/h1-4H,(H,16,17)/b2-1+.
What are the key properties of (E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 340.05 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 171000296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).