3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile

C18H17F3N2 — CID 166568375

IUPAC3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)c1ccnc(Cc2cc(C#N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H17F3N2/c1-17(2,3)14-4-5-23-16(10-14)9-12-6-13(11-22)8-15(7-12)18(19,20)21/h4-8,10H,9H2,1-3H3
InChIKeyXHHJIFMEYGPRJR-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.86
Rot. Bonds2

About 3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile

3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 166568375) has the molecular formula C18H17F3N2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile
PubChem CID166568375
Molecular FormulaC18H17F3N2
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC Name3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)c1ccnc(Cc2cc(C#N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H17F3N2/c1-17(2,3)14-4-5-23-16(10-14)9-12-6-13(11-22)8-15(7-12)18(19,20)21/h4-8,10H,9H2,1-3H3
InChIKeyXHHJIFMEYGPRJR-UHFFFAOYSA-N
XLogP4.86
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile (CID 166568375) is 3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile is CC(C)(C)c1ccnc(Cc2cc(C#N)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is XHHJIFMEYGPRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2/c1-17(2,3)14-4-5-23-16(10-14)9-12-6-13(11-22)8-15(7-12)18(19,20)21/h4-8,10H,9H2,1-3H3.
What are the key properties of 3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile?
3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 318.34 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 166568375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).