2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid

C12H14F3NO2 — CID 62711635

IUPAC2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
SMILESCCC(C)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-3-7(2)16-10-5-4-8(12(13,14)15)6-9(10)11(17)18/h4-7,16H,3H2,1-2H3,(H,17,18)
InChIKeyXYYBIBWLZNFCEG-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.61
Rot. Bonds4

About 2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid

2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 62711635) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID62711635
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
SMILESCCC(C)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-3-7(2)16-10-5-4-8(12(13,14)15)6-9(10)11(17)18/h4-7,16H,3H2,1-2H3,(H,17,18)
InChIKeyXYYBIBWLZNFCEG-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510052
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 106345777
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364
2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 79203995
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269363
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid (CID 62711635) is 2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid is CCC(C)Nc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is XYYBIBWLZNFCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-7(2)16-10-5-4-8(12(13,14)15)6-9(10)11(17)18/h4-7,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid?
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 261.24 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62711635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).