3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid

C18H17F3O2 — CID 172652344

IUPAC3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)Cc1ccc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3O2/c1-11(2)7-12-3-5-13(6-4-12)14-8-15(17(22)23)10-16(9-14)18(19,20)21/h3-6,8-11H,7H2,1-2H3,(H,22,23)
InChIKeyDTOJULVSOUCKAY-UHFFFAOYSA-N
MW322.33 g/mol
LogP5.27
Rot. Bonds4

About 3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid

3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 172652344) has the molecular formula C18H17F3O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid
PubChem CID172652344
Molecular FormulaC18H17F3O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)Cc1ccc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3O2/c1-11(2)7-12-3-5-13(6-4-12)14-8-15(17(22)23)10-16(9-14)18(19,20)21/h3-6,8-11H,7H2,1-2H3,(H,22,23)
InChIKeyDTOJULVSOUCKAY-UHFFFAOYSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.33
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
5-[4-(2-methylpropyl)phenyl]-2-(trifluoromethyl)benzoic acid
CID 172652338
3-[3-(hydroxymethyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 53225363
3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 53228337
2-fluoro-5-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423882
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
CID 71093182
3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226384
3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid
CID 71065139
3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 69108842
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid (CID 172652344) is 3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid is CC(C)Cc1ccc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is DTOJULVSOUCKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2/c1-11(2)7-12-3-5-13(6-4-12)14-8-15(17(22)23)10-16(9-14)18(19,20)21/h3-6,8-11H,7H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid?
3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 322.33 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 172652344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).