4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid

C11H7F3O2 — CID 57429633

IUPAC4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
SMILESO=C(O)CC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7F3O2/c12-11(13,14)9-5-1-3-8(7-9)4-2-6-10(15)16/h1,3,5,7H,6H2,(H,15,16)
InChIKeyZSBMVABMMBQZFN-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.53
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid

4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid (PubChem CID 57429633) has the molecular formula C11H7F3O2 and a molecular weight of 228.17 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
PubChem CID57429633
Molecular FormulaC11H7F3O2
Molecular Weight228.17 g/mol
Exact Mass228.04
IUPAC Name4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
SMILESO=C(O)CC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7F3O2/c12-11(13,14)9-5-1-3-8(7-9)4-2-6-10(15)16/h1,3,5,7H,6H2,(H,15,16)
InChIKeyZSBMVABMMBQZFN-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene
CID 166522965
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 111504380
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
2-(2-methylphenoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550577
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid (CID 57429633) is 4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid is O=C(O)CC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid?
The InChIKey is ZSBMVABMMBQZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O2/c12-11(13,14)9-5-1-3-8(7-9)4-2-6-10(15)16/h1,3,5,7H,6H2,(H,15,16).
What are the key properties of 4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid?
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid has a molecular weight of 228.17 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid is sourced from PubChem (CID 57429633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).