2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid

C20H21F3O2 — CID 151330375

IUPAC2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid
SMILESCCCCc1c(CCc2ccccc2C(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C20H21F3O2/c1-2-3-9-16-14(8-6-10-17(16)19(24)25)12-13-15-7-4-5-11-18(15)20(21,22)23/h4-8,10-11H,2-3,9,12-13H2,1H3,(H,24,25)
InChIKeyOIIIORSQAVCWPH-UHFFFAOYSA-N
MW350.38 g/mol
LogP5.53
Rot. Bonds7

About 2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid

2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid (PubChem CID 151330375) has the molecular formula C20H21F3O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid
PubChem CID151330375
Molecular FormulaC20H21F3O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid
SMILESCCCCc1c(CCc2ccccc2C(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C20H21F3O2/c1-2-3-9-16-14(8-6-10-17(16)19(24)25)12-13-15-7-4-5-11-18(15)20(21,22)23/h4-8,10-11H,2-3,9,12-13H2,1H3,(H,24,25)
InChIKeyOIIIORSQAVCWPH-UHFFFAOYSA-N
XLogP5.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.38
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(2-butylphenyl)propan-2-yloxycarbonyl]benzoic acid
CID 154356582
1,3-dimethyl-2-[3-[2-(trifluoromethyl)phenyl]propyl]benzene
CID 54377530
azane;2-butylbenzoic acid
CID 174819524
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid
CID 151536342
3-fluoro-2-pentylbenzoic acid
CID 173336327
1-[2-(trifluoromethyl)phenyl]hexan-3-one
CID 64505702
3-butyl-2-hydroxybenzoic acid
CID 18681512
1-[2-butyl-3-(trifluoromethyl)phenyl]-N,N-bis[[2-butyl-3-(trifluoromethyl)phenyl]methyl]methanamine
CID 88750219
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
2-ethyl-3-(3-hydroxypropyl)benzoic acid
CID 54146728

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid?
The IUPAC name of 2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid (CID 151330375) is 2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid?
The canonical SMILES for 2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid is CCCCc1c(CCc2ccccc2C(F)(F)F)cccc1C(=O)O.
What is the InChIKey of 2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid?
The InChIKey is OIIIORSQAVCWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O2/c1-2-3-9-16-14(8-6-10-17(16)19(24)25)12-13-15-7-4-5-11-18(15)20(21,22)23/h4-8,10-11H,2-3,9,12-13H2,1H3,(H,24,25).
What are the key properties of 2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid?
2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid has a molecular weight of 350.38 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 151330375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).