2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid

C10H7F3O2 — CID 125476108

IUPAC2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=C/C(F)(F)F
InChIInChI=1S/C10H7F3O2/c11-10(12,13)6-5-7-3-1-2-4-8(7)9(14)15/h1-6H,(H,14,15)/b6-5+
InChIKeyOKJRFHXKYZZBGR-AATRIKPKSA-N
MW216.16 g/mol
LogP2.96
Rot. Bonds2

About 2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid

2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid (PubChem CID 125476108) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is 2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid
PubChem CID125476108
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=C/C(F)(F)F
InChIInChI=1S/C10H7F3O2/c11-10(12,13)6-5-7-3-1-2-4-8(7)9(14)15/h1-6H,(H,14,15)/b6-5+
InChIKeyOKJRFHXKYZZBGR-AATRIKPKSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 69287667
2-[(1E)-buta-1,3-dienyl]benzoic acid
CID 20520746
benzoic acid;2-ethenylbenzoic acid
CID 158841861
2-ethenylbenzoic acid;europium
CID 174925184
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
calcium;2-ethenylbenzoic acid;hydride
CID 174462542
2-but-1-enylbenzoic acid
CID 66860810
2-[(E)-2-(4-phenylphenyl)ethenyl]benzoic acid
CID 46868614
2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300
1-chloro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 12700740
1-(3,3,3-trifluoroprop-1-enyl)-2-[2-(3,3,3-trifluoroprop-1-enyl)phenyl]sulfinylbenzene
CID 173411062
2-(piperidin-4-ylidenemethyl)benzoic acid
CID 167976622

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid?
The IUPAC name of 2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid (CID 125476108) is 2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid?
The canonical SMILES for 2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid is O=C(O)c1ccccc1/C=C/C(F)(F)F.
What is the InChIKey of 2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid?
The InChIKey is OKJRFHXKYZZBGR-AATRIKPKSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-10(12,13)6-5-7-3-1-2-4-8(7)9(14)15/h1-6H,(H,14,15)/b6-5+.
What are the key properties of 2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid?
2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid has a molecular weight of 216.16 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid is sourced from PubChem (CID 125476108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).