3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid

C13H14F3NO3 — CID 65100947

IUPAC3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H14F3NO3/c1-7(2)17(4-3-11(18)19)13(20)12-9(15)5-8(14)6-10(12)16/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyKJNUSWDUJUTCTQ-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.43
Rot. Bonds5

About 3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid

3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid (PubChem CID 65100947) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid
PubChem CID65100947
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H14F3NO3/c1-7(2)17(4-3-11(18)19)13(20)12-9(15)5-8(14)6-10(12)16/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyKJNUSWDUJUTCTQ-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 119207310
3-[[2-fluoro-4-(4-fluorophenyl)benzoyl]-propan-2-ylamino]propanoic acid
CID 119206988
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832760
N-(2-amino-2-hydroxyiminoethyl)-2,4,6-trifluoro-N-propan-2-ylbenzamide
CID 77056038
3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
CID 60971330
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 60830580
3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]-propan-2-ylamino]propanoic acid
CID 119207545
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 107593224

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid (CID 65100947) is 3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid?
The InChIKey is KJNUSWDUJUTCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-7(2)17(4-3-11(18)19)13(20)12-9(15)5-8(14)6-10(12)16/h5-7H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid?
3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 65100947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).