2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile

C13H21F3N2 — CID 54892775

IUPAC2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCCCC1(C#N)NCC(F)(F)F
InChIInChI=1S/C13H21F3N2/c1-11(2,3)10-6-4-5-7-12(10,8-17)18-9-13(14,15)16/h10,18H,4-7,9H2,1-3H3
InChIKeyCSEPUYYIFSEWIC-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.64
Rot. Bonds2

About 2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile

2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile (PubChem CID 54892775) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
PubChem CID54892775
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCCCC1(C#N)NCC(F)(F)F
InChIInChI=1S/C13H21F3N2/c1-11(2,3)10-6-4-5-7-12(10,8-17)18-9-13(14,15)16/h10,18H,4-7,9H2,1-3H3
InChIKeyCSEPUYYIFSEWIC-UHFFFAOYSA-N
XLogP3.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile (CID 54892775) is 2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile is CC(C)(C)C1CCCCC1(C#N)NCC(F)(F)F.
What is the InChIKey of 2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The InChIKey is CSEPUYYIFSEWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-11(2,3)10-6-4-5-7-12(10,8-17)18-9-13(14,15)16/h10,18H,4-7,9H2,1-3H3.
What are the key properties of 2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile has a molecular weight of 262.32 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 54892775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).