3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid

C12H15F3N2O2 — CID 54925555

IUPAC3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1ncccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-8(2)17(7-5-10(18)19)11-9(12(13,14)15)4-3-6-16-11/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyHASFQWGKCNXLDM-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.79
Rot. Bonds5

About 3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid

3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid (PubChem CID 54925555) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
PubChem CID54925555
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1ncccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-8(2)17(7-5-10(18)19)11-9(12(13,14)15)4-3-6-16-11/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyHASFQWGKCNXLDM-UHFFFAOYSA-N
XLogP2.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Acetylamino-3,3,3-trifluoro-2-(5-methyl-pyridin-2-ylamino)-propionic acid methyl ester
CID 609233
4-Oxo-4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}butanoic acid
CID 2741588
1-Piperazinepropionic acid, 4-(2-pyridinyl)-
CID 6485183
1-[5-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
CID 2777788
2,2-Dimethyl-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}propan-1-one
CID 2741559
3-Methyl-2-(5-trifluoromethyl-pyridin-2-ylamino)-butyric acid
CID 3106368
1-(5-(Trifluoromethyl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 5154402
N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 2741795
2,2-Dimethyl-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propan-1-one
CID 2741814
2-(Pyrrolidin-1-yl)-5-(trifluoromethyl)pyridine
CID 2988804
N-Isopropyl-5-(trifluoromethyl)pyridin-2-amine
CID 2991704
N,N-diethyl-5-(trifluoromethyl)-2-pyridinamine
CID 2991705

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid (CID 54925555) is 3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid is CC(C)N(CCC(=O)O)c1ncccc1C(F)(F)F.
What is the InChIKey of 3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?
The InChIKey is HASFQWGKCNXLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-8(2)17(7-5-10(18)19)11-9(12(13,14)15)4-3-6-16-11/h3-4,6,8H,5,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?
3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid has a molecular weight of 276.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 54925555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).