2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid

C13H13F3N2O3 — CID 106216351

IUPAC2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
SMILESCc1cccc(NC(=O)NC2(C(F)(F)F)CC2)c1C(=O)O
InChIInChI=1S/C13H13F3N2O3/c1-7-3-2-4-8(9(7)10(19)20)17-11(21)18-12(5-6-12)13(14,15)16/h2-4H,5-6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyDSROQDJRFXOFIJ-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.91
Rot. Bonds3

About 2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid

2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid (PubChem CID 106216351) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
PubChem CID106216351
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
SMILESCc1cccc(NC(=O)NC2(C(F)(F)F)CC2)c1C(=O)O
InChIInChI=1S/C13H13F3N2O3/c1-7-3-2-4-8(9(7)10(19)20)17-11(21)18-12(5-6-12)13(14,15)16/h2-4H,5-6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyDSROQDJRFXOFIJ-UHFFFAOYSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-6-methylbenzoic acid
CID 2801400
3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216335
4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216368
2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid
CID 65042747
2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
CID 113303927
2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
CID 114159520
2-[[2-(1-aminocyclopentyl)acetyl]amino]-6-methylbenzoic acid
CID 64676889
2-(cyclopent-3-ene-1-carbonylamino)-6-methylbenzoic acid
CID 64766478
2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid
CID 64676890
1-[3-(1-hydroxyethyl)phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
CID 106217887
2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
CID 23444552
2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258105

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The IUPAC name of 2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid (CID 106216351) is 2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The canonical SMILES for 2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid is Cc1cccc(NC(=O)NC2(C(F)(F)F)CC2)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The InChIKey is DSROQDJRFXOFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-7-3-2-4-8(9(7)10(19)20)17-11(21)18-12(5-6-12)13(14,15)16/h2-4H,5-6H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid has a molecular weight of 302.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 106216351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).