2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid

C14H18F3NO2 — CID 63510052

IUPAC2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
SMILESCCC(Nc1ccc(C(F)(F)F)cc1C(=O)O)C(C)C
InChIInChI=1S/C14H18F3NO2/c1-4-11(8(2)3)18-12-6-5-9(14(15,16)17)7-10(12)13(19)20/h5-8,11,18H,4H2,1-3H3,(H,19,20)
InChIKeyKSJQOTLWGDOSIV-UHFFFAOYSA-N
MW289.30 g/mol
LogP4.25
Rot. Bonds5

About 2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid

2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 63510052) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID63510052
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid
SMILESCCC(Nc1ccc(C(F)(F)F)cc1C(=O)O)C(C)C
InChIInChI=1S/C14H18F3NO2/c1-4-11(8(2)3)18-12-6-5-9(14(15,16)17)7-10(12)13(19)20/h5-8,11,18H,4H2,1-3H3,(H,19,20)
InChIKeyKSJQOTLWGDOSIV-UHFFFAOYSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 106345777
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
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-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269363
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid (CID 63510052) is 2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid is CCC(Nc1ccc(C(F)(F)F)cc1C(=O)O)C(C)C.
What is the InChIKey of 2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is KSJQOTLWGDOSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-4-11(8(2)3)18-12-6-5-9(14(15,16)17)7-10(12)13(19)20/h5-8,11,18H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid?
2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 289.30 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentan-3-ylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63510052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).