3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile

C12H14F3N3 — CID 54988097

IUPAC3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3N3/c1-3-18(8-9(2)6-16)11-5-4-10(7-17-11)12(13,14)15/h4-5,7,9H,3,8H2,1-2H3
InChIKeyHRARABJCYKKEAL-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.09
Rot. Bonds4

About 3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile

3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile (PubChem CID 54988097) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile
PubChem CID54988097
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3N3/c1-3-18(8-9(2)6-16)11-5-4-10(7-17-11)12(13,14)15/h4-5,7,9H,3,8H2,1-2H3
InChIKeyHRARABJCYKKEAL-UHFFFAOYSA-N
XLogP3.09
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile (CID 54988097) is 3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile?
The InChIKey is HRARABJCYKKEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-3-18(8-9(2)6-16)11-5-4-10(7-17-11)12(13,14)15/h4-5,7,9H,3,8H2,1-2H3.
What are the key properties of 3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile?
3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile has a molecular weight of 257.26 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 54988097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).