3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid

C10H6BrF3O2 — CID 131869163

IUPAC3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C10H6BrF3O2/c11-8-3-1-2-7(10(12,13)14)6(8)4-5-9(15)16/h1-5H,(H,15,16)
InChIKeyCSAJEHSYNRBXBT-UHFFFAOYSA-N
MW295.05 g/mol
LogP3.57
Rot. Bonds2

About 3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid

3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 131869163) has the molecular formula C10H6BrF3O2 and a molecular weight of 295.05 g/mol. Its IUPAC name is 3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID131869163
Molecular FormulaC10H6BrF3O2
Molecular Weight295.05 g/mol
Exact Mass293.95
IUPAC Name3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C10H6BrF3O2/c11-8-3-1-2-7(10(12,13)14)6(8)4-5-9(15)16/h1-5H,(H,15,16)
InChIKeyCSAJEHSYNRBXBT-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.05
LogP ≤ 53.57
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-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621672
(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650038
3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869157
3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170837348
(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119003651
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049
(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134623557
3-[2-amino-6-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482319
(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119000940
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 131869163) is 3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1c(Br)cccc1C(F)(F)F.
What is the InChIKey of 3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is CSAJEHSYNRBXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O2/c11-8-3-1-2-7(10(12,13)14)6(8)4-5-9(15)16/h1-5H,(H,15,16).
What are the key properties of 3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 295.05 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 131869163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).