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

C12H13F3N2O4 — CID 115411559

IUPAC2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C(C)(N)C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O4/c1-11(16,12(13,14)15)10(20)17-8-5-6(21-2)3-4-7(8)9(18)19/h3-5H,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyXHZCDQFYXKOYDX-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.61
Rot. Bonds4

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

2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid (PubChem CID 115411559) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid
PubChem CID115411559
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C(C)(N)C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O4/c1-11(16,12(13,14)15)10(20)17-8-5-6(21-2)3-4-7(8)9(18)19/h3-5H,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyXHZCDQFYXKOYDX-UHFFFAOYSA-N
XLogP1.61
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
CID 115411628
2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybenzoic acid
CID 110451690
2-amino-3,3,3-trifluoro-N-(4-methoxyphenyl)-2-methylpropanamide
CID 79788488
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-fluorobenzoic acid
CID 79811676
2-(tert-butylsulfonylamino)-4-methoxybenzoic acid
CID 113303117
2-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-4-methoxybenzoic acid
CID 115412313
2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid
CID 103463114
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
CID 114009470
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813530
4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 115411059

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid (CID 115411559) is 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)C(C)(N)C(F)(F)F)c1.
What is the InChIKey of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid?
The InChIKey is XHZCDQFYXKOYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-11(16,12(13,14)15)10(20)17-8-5-6(21-2)3-4-7(8)9(18)19/h3-5H,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid?
2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid has a molecular weight of 306.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 115411559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).