3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid

C12H14ClF3N2O2 — CID 60828698

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-7(2)18(4-3-10(19)20)11-9(13)5-8(6-17-11)12(14,15)16/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyFBEGLBMWWRQJJZ-UHFFFAOYSA-N
MW310.70 g/mol
LogP3.44
Rot. Bonds5

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid (PubChem CID 60828698) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid
PubChem CID60828698
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-7(2)18(4-3-10(19)20)11-9(13)5-8(6-17-11)12(14,15)16/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyFBEGLBMWWRQJJZ-UHFFFAOYSA-N
XLogP3.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid (CID 60828698) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid?
The InChIKey is FBEGLBMWWRQJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-7(2)18(4-3-10(19)20)11-9(13)5-8(6-17-11)12(14,15)16/h5-7H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid has a molecular weight of 310.70 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60828698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).