3-(2,5,5-trifluoropent-3-enyl)benzoic acid

C12H11F3O2 — CID 175473625

IUPAC3-(2,5,5-trifluoropent-3-enyl)benzoic acid
SMILESO=C(O)c1cccc(CC(F)C=CC(F)F)c1
InChIInChI=1S/C12H11F3O2/c13-10(4-5-11(14)15)7-8-2-1-3-9(6-8)12(16)17/h1-6,10-11H,7H2,(H,16,17)
InChIKeyXVLVSOHUURYCPA-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.09
Rot. Bonds5

About 3-(2,5,5-trifluoropent-3-enyl)benzoic acid

3-(2,5,5-trifluoropent-3-enyl)benzoic acid (PubChem CID 175473625) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-(2,5,5-trifluoropent-3-enyl)benzoic acid.

Molecular Properties

Compound Name3-(2,5,5-trifluoropent-3-enyl)benzoic acid
PubChem CID175473625
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name3-(2,5,5-trifluoropent-3-enyl)benzoic acid
SMILESO=C(O)c1cccc(CC(F)C=CC(F)F)c1
InChIInChI=1S/C12H11F3O2/c13-10(4-5-11(14)15)7-8-2-1-3-9(6-8)12(16)17/h1-6,10-11H,7H2,(H,16,17)
InChIKeyXVLVSOHUURYCPA-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoropropyl)benzoic acid
CID 84658380
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
3-(2-bromopropyl)benzoic acid
CID 174573518
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
3-(2-amino-2-nitroethyl)benzoic acid
CID 70169943
3-ethylbenzoic acid;propane
CID 177324794
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid
CID 10333181
3-(3-hydroxypentyl)benzoic acid
CID 174536442
3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 178063148

Frequently Asked Questions

What is the IUPAC name of 3-(2,5,5-trifluoropent-3-enyl)benzoic acid?
The IUPAC name of 3-(2,5,5-trifluoropent-3-enyl)benzoic acid (CID 175473625) is 3-(2,5,5-trifluoropent-3-enyl)benzoic acid.
What is the SMILES notation for 3-(2,5,5-trifluoropent-3-enyl)benzoic acid?
The canonical SMILES for 3-(2,5,5-trifluoropent-3-enyl)benzoic acid is O=C(O)c1cccc(CC(F)C=CC(F)F)c1.
What is the InChIKey of 3-(2,5,5-trifluoropent-3-enyl)benzoic acid?
The InChIKey is XVLVSOHUURYCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c13-10(4-5-11(14)15)7-8-2-1-3-9(6-8)12(16)17/h1-6,10-11H,7H2,(H,16,17).
What are the key properties of 3-(2,5,5-trifluoropent-3-enyl)benzoic acid?
3-(2,5,5-trifluoropent-3-enyl)benzoic acid has a molecular weight of 244.21 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5,5-trifluoropent-3-enyl)benzoic acid is sourced from PubChem (CID 175473625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).