2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid

C19H19F3O2 — CID 134951743

IUPAC2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)c1ccc(C(C(=O)O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19F3O2/c1-18(2,3)14-9-7-12(8-10-14)16(17(23)24)13-5-4-6-15(11-13)19(20,21)22/h4-11,16H,1-3H3,(H,23,24)
InChIKeyLXSJLLPLYUHVBX-UHFFFAOYSA-N
MW336.35 g/mol
LogP5.22
Rot. Bonds3

About 2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid

2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 134951743) has the molecular formula C19H19F3O2 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID134951743
Molecular FormulaC19H19F3O2
Molecular Weight336.35 g/mol
Exact Mass336.13
IUPAC Name2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)c1ccc(C(C(=O)O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19F3O2/c1-18(2,3)14-9-7-12(8-10-14)16(17(23)24)13-5-4-6-15(11-13)19(20,21)22/h4-11,16H,1-3H3,(H,23,24)
InChIKeyLXSJLLPLYUHVBX-UHFFFAOYSA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
2-(4-methylphenyl)-1-phenyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 118130027
2-(4-tert-butylphenyl)-2-pyridin-3-ylacetic acid
CID 116824819
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
2-amino-2-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide;hydrochloride
CID 120587065
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
(2S)-2-amino-3,3-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 61180251
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 134951743) is 2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid is CC(C)(C)c1ccc(C(C(=O)O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is LXSJLLPLYUHVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O2/c1-18(2,3)14-9-7-12(8-10-14)16(17(23)24)13-5-4-6-15(11-13)19(20,21)22/h4-11,16H,1-3H3,(H,23,24).
What are the key properties of 2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid?
2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 336.35 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 134951743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).