3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile

C13H21F3N2 — CID 112682414

IUPAC3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
SMILESCC1(C)CC(C)(C)CC(C#N)(NCC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2/c1-10(2)5-11(3,4)7-12(6-10,8-17)18-9-13(14,15)16/h18H,5-7,9H2,1-4H3
InChIKeySTAARKCCWDAUIE-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.64
Rot. Bonds2

About 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile

3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile (PubChem CID 112682414) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
PubChem CID112682414
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
SMILESCC1(C)CC(C)(C)CC(C#N)(NCC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2/c1-10(2)5-11(3,4)7-12(6-10,8-17)18-9-13(14,15)16/h18H,5-7,9H2,1-4H3
InChIKeySTAARKCCWDAUIE-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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Related Compounds

3-(2,2,2-trifluoroethylamino)azetidine-3-carbonitrile
CID 79307647
3-ethoxy-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carbonitrile
CID 106822496
4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile
CID 61320252
1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile
CID 81467805
1-(3-azidopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 112682425
1-(cyclopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 112682393
3,3,5,5-tetramethyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carbonitrile
CID 112682397
4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
CID 155429869
2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile
CID 55117876
ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 115999245
(1R)-1-amino-2,2-dimethylcyclopropane-1-carbonitrile
CID 14669590
1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999177

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile (CID 112682414) is 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile is CC1(C)CC(C)(C)CC(C#N)(NCC(F)(F)F)C1.
What is the InChIKey of 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The InChIKey is STAARKCCWDAUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-10(2)5-11(3,4)7-12(6-10,8-17)18-9-13(14,15)16/h18H,5-7,9H2,1-4H3.
What are the key properties of 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
3,3,5,5-tetramethyl-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 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 112682414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).