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

C11H11ClF3N3 — CID 54992825

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H11ClF3N3/c1-2-18(5-3-4-16)10-9(12)6-8(7-17-10)11(13,14)15/h6-7H,2-3,5H2,1H3
InChIKeyYCOPELJBSFDWRD-UHFFFAOYSA-N
MW277.68 g/mol
LogP3.49
Rot. Bonds4

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

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile (PubChem CID 54992825) has the molecular formula C11H11ClF3N3 and a molecular weight of 277.68 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile
PubChem CID54992825
Molecular FormulaC11H11ClF3N3
Molecular Weight277.68 g/mol
Exact Mass277.06
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H11ClF3N3/c1-2-18(5-3-4-16)10-9(12)6-8(7-17-10)11(13,14)15/h6-7H,2-3,5H2,1H3
InChIKeyYCOPELJBSFDWRD-UHFFFAOYSA-N
XLogP3.49
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile (CID 54992825) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile is CCN(CCC#N)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile?
The InChIKey is YCOPELJBSFDWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3/c1-2-18(5-3-4-16)10-9(12)6-8(7-17-10)11(13,14)15/h6-7H,2-3,5H2,1H3.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile has a molecular weight of 277.68 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 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]propanenitrile is sourced from PubChem (CID 54992825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).