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

C12H14ClF3N2O2 — CID 62825663

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

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

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid (PubChem CID 62825663) 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]butanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid
PubChem CID62825663
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid
SMILESCCN(c1ncc(C(F)(F)F)cc1Cl)C(C)CC(=O)O
InChIInChI=1S/C12H14ClF3N2O2/c1-3-18(7(2)4-10(19)20)11-9(13)5-8(6-17-11)12(14,15)16/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyFLRHSAZGAQYGJX-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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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]acetic acid
CID 60829528
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid
CID 62852767
3-[ethyl-[4-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 66329427
N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine
CID 80670303
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propan-2-ol
CID 55037938
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]acetic acid
CID 54945709
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
ethyl N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]acetyl]carbamate
CID 9113385
3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid
CID 119347900
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid (CID 62825663) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid is CCN(c1ncc(C(F)(F)F)cc1Cl)C(C)CC(=O)O.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid?
The InChIKey is FLRHSAZGAQYGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-3-18(7(2)4-10(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]-ethylamino]butanoic acid?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic 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]-ethylamino]butanoic acid is sourced from PubChem (CID 62825663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).