2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile

C14H15F3N2 — CID 43153498

IUPAC2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C14H15F3N2/c1-10-4-6-19(7-5-10)13-3-2-12(14(15,16)17)8-11(13)9-18/h2-3,8,10H,4-7H2,1H3
InChIKeyMYLJVRKXRJRFJK-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.81
Rot. Bonds1

About 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile

2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 43153498) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID43153498
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C14H15F3N2/c1-10-4-6-19(7-5-10)13-3-2-12(14(15,16)17)8-11(13)9-18/h2-3,8,10H,4-7H2,1H3
InChIKeyMYLJVRKXRJRFJK-UHFFFAOYSA-N
XLogP3.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile (CID 43153498) is 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile is CC1CCN(c2ccc(C(F)(F)F)cc2C#N)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is MYLJVRKXRJRFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2/c1-10-4-6-19(7-5-10)13-3-2-12(14(15,16)17)8-11(13)9-18/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 268.28 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43153498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).