3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid

C18H18F3NO2 — CID 70400447

IUPAC3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid
SMILESCCCCc1cccc(C(=O)O)c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO2/c1-2-3-6-12-7-4-10-15(17(23)24)16(12)22-14-9-5-8-13(11-14)18(19,20)21/h4-5,7-11,22H,2-3,6H2,1H3,(H,23,24)
InChIKeyAPLVOIHSQPSVMU-UHFFFAOYSA-N
MW337.34 g/mol
LogP5.49
Rot. Bonds6

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

3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid (PubChem CID 70400447) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid
PubChem CID70400447
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid
SMILESCCCCc1cccc(C(=O)O)c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO2/c1-2-3-6-12-7-4-10-15(17(23)24)16(12)22-14-9-5-8-13(11-14)18(19,20)21/h4-5,7-11,22H,2-3,6H2,1H3,(H,23,24)
InChIKeyAPLVOIHSQPSVMU-UHFFFAOYSA-N
XLogP5.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318
2-ethyl-N-[3-(trifluoromethyl)phenyl]aniline
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CID 17185768
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
3-butyl-2-hydroxybenzoic acid
CID 18681512
2-benzyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2399730
2-[2-butyl-5-(trifluoromethyl)phenyl]acetic acid
CID 73333008
2-(3-butylanilino)benzoic acid
CID 86186147
3-[3-(trifluoromethyl)anilino]hex-2-enoic acid
CID 69353361
2-oxo-N-[3-(trifluoromethyl)phenyl]nonanamide
CID 91423185
2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151330375
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid (CID 70400447) is 3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid is CCCCc1cccc(C(=O)O)c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is APLVOIHSQPSVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-2-3-6-12-7-4-10-15(17(23)24)16(12)22-14-9-5-8-13(11-14)18(19,20)21/h4-5,7-11,22H,2-3,6H2,1H3,(H,23,24).
What are the key properties of 3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid?
3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 337.34 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[3-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 70400447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).