5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid

C12H7F3O2 — CID 173277440

IUPAC5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid
SMILESO=C(O)C=CC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H7F3O2/c13-12(14,15)10-7-3-1-5-9(10)6-2-4-8-11(16)17/h1,3-5,7-8H,(H,16,17)
InChIKeyMWXBRNIJTSROIE-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.70
Rot. Bonds1

About 5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid

5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid (PubChem CID 173277440) has the molecular formula C12H7F3O2 and a molecular weight of 240.18 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid
PubChem CID173277440
Molecular FormulaC12H7F3O2
Molecular Weight240.18 g/mol
Exact Mass240.04
IUPAC Name5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid
SMILESO=C(O)C=CC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H7F3O2/c13-12(14,15)10-7-3-1-5-9(10)6-2-4-8-11(16)17/h1,3-5,7-8H,(H,16,17)
InChIKeyMWXBRNIJTSROIE-UHFFFAOYSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodec-3-en-1,5-diynyl-2-(trifluoromethyl)benzene
CID 91427544
1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene
CID 134856617
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
CID 59676282
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762
(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
trimethyl-[2-[2-(trifluoromethyl)phenyl]ethynyl]silane
CID 68607160
(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
2-phenoxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550785
N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 114497826
2-benzoyl-3-(trifluoromethyl)benzonitrile
CID 154239239
tert-butyl (E)-5-phenylpent-2-en-4-ynoate
CID 102425562

Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid?
The IUPAC name of 5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid (CID 173277440) is 5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid.
What is the SMILES notation for 5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid?
The canonical SMILES for 5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid is O=C(O)C=CC#Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid?
The InChIKey is MWXBRNIJTSROIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O2/c13-12(14,15)10-7-3-1-5-9(10)6-2-4-8-11(16)17/h1,3-5,7-8H,(H,16,17).
What are the key properties of 5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid?
5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid has a molecular weight of 240.18 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid is sourced from PubChem (CID 173277440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).