2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid

C12H13F3N2O3 — CID 66269363

IUPAC2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
SMILESCCCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-2-5-16-11(20)17-9-4-3-7(12(13,14)15)6-8(9)10(18)19/h3-4,6H,2,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyPYEKLVUZTRNCPJ-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.94
Rot. Bonds4

About 2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid

2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 66269363) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID66269363
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
SMILESCCCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-2-5-16-11(20)17-9-4-3-7(12(13,14)15)6-8(9)10(18)19/h3-4,6H,2,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyPYEKLVUZTRNCPJ-UHFFFAOYSA-N
XLogP2.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea
CID 112556111
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 79203995
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 115670789
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532829
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340

Frequently Asked Questions

What is the IUPAC name of 2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid (CID 66269363) is 2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid is CCCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is PYEKLVUZTRNCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-2-5-16-11(20)17-9-4-3-7(12(13,14)15)6-8(9)10(18)19/h3-4,6H,2,5H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid?
2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 66269363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).