3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile

C12H19F3N2 — CID 103367359

IUPAC3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile
SMILESCC1CCCCCC1NCC(C#N)C(F)(F)F
InChIInChI=1S/C12H19F3N2/c1-9-5-3-2-4-6-11(9)17-8-10(7-16)12(13,14)15/h9-11,17H,2-6,8H2,1H3
InChIKeyVLYJCKTUJBWHET-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.25
Rot. Bonds3

About 3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile

3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile (PubChem CID 103367359) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile
PubChem CID103367359
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile
SMILESCC1CCCCCC1NCC(C#N)C(F)(F)F
InChIInChI=1S/C12H19F3N2/c1-9-5-3-2-4-6-11(9)17-8-10(7-16)12(13,14)15/h9-11,17H,2-6,8H2,1H3
InChIKeyVLYJCKTUJBWHET-UHFFFAOYSA-N
XLogP3.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile (CID 103367359) is 3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile is CC1CCCCCC1NCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile?
The InChIKey is VLYJCKTUJBWHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-9-5-3-2-4-6-11(9)17-8-10(7-16)12(13,14)15/h9-11,17H,2-6,8H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile has a molecular weight of 248.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(2-methylcycloheptyl)amino]methyl]propanenitrile is sourced from PubChem (CID 103367359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).