3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid

C12H14ClF3N2O2 — CID 62852767

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-3-18(6-7(2)11(19)20)10-9(13)4-8(5-17-10)12(14,15)16/h4-5,7H,3,6H2,1-2H3,(H,19,20)
InChIKeyZBSATLCUVCZAGP-UHFFFAOYSA-N
MW310.70 g/mol
LogP3.30
Rot. Bonds5

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62852767) 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]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62852767
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O2/c1-3-18(6-7(2)11(19)20)10-9(13)4-8(5-17-10)12(14,15)16/h4-5,7H,3,6H2,1-2H3,(H,19,20)
InChIKeyZBSATLCUVCZAGP-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid
CID 62825663
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]acetic acid
CID 60829528
ethyl N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]acetyl]carbamate
CID 9113385
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propan-2-ol
CID 55037938
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile
CID 54992825
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanoic acid
CID 62676790
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 9113454
3-chloro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 95345894
3-chloro-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 14933767
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-N-ethylacetamide
CID 47256308
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]acetic acid
CID 54945709
N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine
CID 80670303

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid (CID 62852767) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is ZBSATLCUVCZAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-3-18(6-7(2)11(19)20)10-9(13)4-8(5-17-10)12(14,15)16/h4-5,7H,3,6H2,1-2H3,(H,19,20).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 310.70 g/mol, XLogP of 3.30, 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]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62852767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).