4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid

C12H13F3N2O3 — CID 79812206

IUPAC4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C(C)(N)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-6-5-7(3-4-8(6)9(18)19)17-10(20)11(2,16)12(13,14)15/h3-5H,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyLRUZOOGCBLCMSS-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.91
Rot. Bonds3

About 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid

4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid (PubChem CID 79812206) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid
PubChem CID79812206
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C(C)(N)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-6-5-7(3-4-8(6)9(18)19)17-10(20)11(2,16)12(13,14)15/h3-5H,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyLRUZOOGCBLCMSS-UHFFFAOYSA-N
XLogP1.91
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamido-3-methylphenyl)-2-amino-3,3,3-trifluoro-2-methylpropanamide
CID 79790594
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
CID 79805170
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzamide
CID 79796854
2-amino-N-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79791630
2-amino-3,3,3-trifluoro-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 79796818
5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 55245402
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
2-amino-3,3,3-trifluoro-N-(3-hydroxy-4-methoxyphenyl)-2-methylpropanamide
CID 79797113
2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid
CID 115411559
4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513243
2-amino-N-(3-bromo-4-methoxyphenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79811706
2-amino-3,3,3-trifluoro-N-(4-methoxyphenyl)-2-methylpropanamide
CID 79788488

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid (CID 79812206) is 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid is Cc1cc(NC(=O)C(C)(N)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid?
The InChIKey is LRUZOOGCBLCMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-6-5-7(3-4-8(6)9(18)19)17-10(20)11(2,16)12(13,14)15/h3-5H,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid?
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid has a molecular weight of 290.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 79812206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).