4,4,4-trifluoro-3-(4-methylanilino)butanoic acid

C11H12F3NO2 — CID 12990247

IUPAC4,4,4-trifluoro-3-(4-methylanilino)butanoic acid
SMILESCc1ccc(NC(CC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2/c1-7-2-4-8(5-3-7)15-9(6-10(16)17)11(12,13)14/h2-5,9,15H,6H2,1H3,(H,16,17)
InChIKeySFCGYTNTTAWMCY-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.81
Rot. Bonds4

About 4,4,4-trifluoro-3-(4-methylanilino)butanoic acid

4,4,4-trifluoro-3-(4-methylanilino)butanoic acid (PubChem CID 12990247) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methylanilino)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methylanilino)butanoic acid
PubChem CID12990247
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name4,4,4-trifluoro-3-(4-methylanilino)butanoic acid
SMILESCc1ccc(NC(CC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2/c1-7-2-4-8(5-3-7)15-9(6-10(16)17)11(12,13)14/h2-5,9,15H,6H2,1H3,(H,16,17)
InChIKeySFCGYTNTTAWMCY-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-Methylphenyl)amino]acetic acid
CID 242236
(4-Trifluoromethyl-phenylamino)-acetic acid ethyl ester
CID 302677
3-[(3,5-Dimethylphenyl)amino]propanoic acid
CID 2434842
3-[(2-Methylphenyl)amino]propanoic acid
CID 2435377
3-[4-({[4-(Trifluoromethyl)phenyl]methyl}amino)phenyl]propanoic acid
CID 24825494
(Z)-2-[1-[(4-aminophenyl)methylamino]ethyl]but-2-enoic acid
CID 72204688
Acetic acid, 2-(p-(isopropylamino)phenyl)-
CID 34048
Acetic acid, 2-(p-(allylamino)phenyl)-
CID 38316
Acetic acid, 2-(p-(ethylamino)phenyl)-
CID 38317
Acetic acid, 2-(p-(propylamino)phenyl)-
CID 38318
Acetic acid, 2-(p-(butylamino)phenyl)-
CID 38319
Acetic acid, 2-(p-(methallylamino)phenyl)-
CID 38321

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-methylanilino)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(4-methylanilino)butanoic acid (CID 12990247) is 4,4,4-trifluoro-3-(4-methylanilino)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methylanilino)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methylanilino)butanoic acid is Cc1ccc(NC(CC(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methylanilino)butanoic acid?
The InChIKey is SFCGYTNTTAWMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-7-2-4-8(5-3-7)15-9(6-10(16)17)11(12,13)14/h2-5,9,15H,6H2,1H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-(4-methylanilino)butanoic acid?
4,4,4-trifluoro-3-(4-methylanilino)butanoic acid has a molecular weight of 247.22 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-methylanilino)butanoic acid is sourced from PubChem (CID 12990247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).