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

C10H5BrF4O2 — CID 171000180

IUPAC(E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)cc(Br)c1F
InChIInChI=1S/C10H5BrF4O2/c11-7-4-6(10(13,14)15)3-5(9(7)12)1-2-8(16)17/h1-4H,(H,16,17)/b2-1+
InChIKeyIRAAPICCEUIECL-OWOJBTEDSA-N
MW313.04 g/mol
LogP3.70
Rot. Bonds2

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

(E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 171000180) has the molecular formula C10H5BrF4O2 and a molecular weight of 313.04 g/mol. Its IUPAC name is (E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID171000180
Molecular FormulaC10H5BrF4O2
Molecular Weight313.04 g/mol
Exact Mass311.94
IUPAC Name(E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)cc(Br)c1F
InChIInChI=1S/C10H5BrF4O2/c11-7-4-6(10(13,14)15)3-5(9(7)12)1-2-8(16)17/h1-4H,(H,16,17)/b2-1+
InChIKeyIRAAPICCEUIECL-OWOJBTEDSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.04
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000123
(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 135743264
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
(E)-3-(2-bromo-5-fluoro-4-iodophenyl)prop-2-enoic acid
CID 131331833
3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857
3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 169461005
(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000296
(E)-3-(5-bromo-2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 131239834
(E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313346
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 171000180) is (E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(F)(F)F)cc(Br)c1F.
What is the InChIKey of (E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is IRAAPICCEUIECL-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H5BrF4O2/c11-7-4-6(10(13,14)15)3-5(9(7)12)1-2-8(16)17/h1-4H,(H,16,17)/b2-1+.
What are the key properties of (E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 313.04 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 171000180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).