2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid

C13H15F3N2O3 — CID 61182416

IUPAC2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-8(2)18(7-11(19)20)12(21)17-10-5-3-4-9(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNPOCDBOABPSKPX-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.03
Rot. Bonds4

About 2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid

2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid (PubChem CID 61182416) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
PubChem CID61182416
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-8(2)18(7-11(19)20)12(21)17-10-5-3-4-9(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNPOCDBOABPSKPX-UHFFFAOYSA-N
XLogP3.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[acetyl(propan-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113158239
1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 98133141
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4149991
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 159194263
1-methoxy-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 13424059
1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3487348
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 61193838
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid?
The IUPAC name of 2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid (CID 61182416) is 2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid is CC(C)N(CC(=O)O)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid?
The InChIKey is NPOCDBOABPSKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8(2)18(7-11(19)20)12(21)17-10-5-3-4-9(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid?
2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid has a molecular weight of 304.27 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid is sourced from PubChem (CID 61182416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).