2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid

C14H11F3O4 — CID 174158375

IUPAC2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
SMILESO=C(O)C12CC(C(=O)O)(C1)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3O4/c15-14(16,17)8-3-1-7(2-4-8)9-12(10(18)19)5-13(9,6-12)11(20)21/h1-4,9H,5-6H2,(H,18,19)(H,20,21)
InChIKeyNUJLWFJVBILYQR-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.74
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid

2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid (PubChem CID 174158375) has the molecular formula C14H11F3O4 and a molecular weight of 300.23 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
PubChem CID174158375
Molecular FormulaC14H11F3O4
Molecular Weight300.23 g/mol
Exact Mass300.06
IUPAC Name2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
SMILESO=C(O)C12CC(C(=O)O)(C1)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11F3O4/c15-14(16,17)8-3-1-7(2-4-8)9-12(10(18)19)5-13(9,6-12)11(20)21/h1-4,9H,5-6H2,(H,18,19)(H,20,21)
InChIKeyNUJLWFJVBILYQR-UHFFFAOYSA-N
XLogP2.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 164907235
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562
2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid
CID 175364146
1-(2,3-dimethoxycyclopropyl)-4-(trifluoromethyl)benzene
CID 102423314
3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid
CID 91603586
2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 81007862
(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
CID 15205306
1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid
CID 164679393
1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 93025354
(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
CID 135081163
1-[[4-(trifluoromethyl)benzoyl]amino]cyclopropane-1-carboxylic acid
CID 65451385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid (CID 174158375) is 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid is O=C(O)C12CC(C(=O)O)(C1)C2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid?
The InChIKey is NUJLWFJVBILYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O4/c15-14(16,17)8-3-1-7(2-4-8)9-12(10(18)19)5-13(9,6-12)11(20)21/h1-4,9H,5-6H2,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid?
2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid has a molecular weight of 300.23 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid is sourced from PubChem (CID 174158375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).