2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile

C13H21F3N2 — CID 121275176

IUPAC2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile
SMILESCC1(C)CCC(C(C#N)NCCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2/c1-12(2)5-3-10(4-6-12)11(9-17)18-8-7-13(14,15)16/h10-11,18H,3-8H2,1-2H3
InChIKeyUSHDYLHMNNBZLM-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.64
Rot. Bonds4

About 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile

2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile (PubChem CID 121275176) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile
PubChem CID121275176
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile
SMILESCC1(C)CCC(C(C#N)NCCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2/c1-12(2)5-3-10(4-6-12)11(9-17)18-8-7-13(14,15)16/h10-11,18H,3-8H2,1-2H3
InChIKeyUSHDYLHMNNBZLM-UHFFFAOYSA-N
XLogP3.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile (CID 121275176) is 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile is CC1(C)CCC(C(C#N)NCCC(F)(F)F)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile?
The InChIKey is USHDYLHMNNBZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-12(2)5-3-10(4-6-12)11(9-17)18-8-7-13(14,15)16/h10-11,18H,3-8H2,1-2H3.
What are the key properties of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile?
2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile has a molecular weight of 262.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylamino)acetonitrile is sourced from PubChem (CID 121275176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).