3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile

C12H20F3N3 — CID 79625197

IUPAC3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCCN(CC(F)(F)F)C1CCCC(C#N)(NC)C1
InChIInChI=1S/C12H20F3N3/c1-3-18(9-12(13,14)15)10-5-4-6-11(7-10,8-16)17-2/h10,17H,3-7,9H2,1-2H3
InChIKeyNNJHCEQDLPTONX-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.29
Rot. Bonds4

About 3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile

3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile (PubChem CID 79625197) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile
PubChem CID79625197
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC Name3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCCN(CC(F)(F)F)C1CCCC(C#N)(NC)C1
InChIInChI=1S/C12H20F3N3/c1-3-18(9-12(13,14)15)10-5-4-6-11(7-10,8-16)17-2/h10,17H,3-7,9H2,1-2H3
InChIKeyNNJHCEQDLPTONX-UHFFFAOYSA-N
XLogP2.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclopentyl]methanol
CID 79656870
3-[cyclopropyl(methyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625408
3-[cyclopropylmethyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625000
3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625824
1-(methylamino)-3-[2-methylpropyl(propan-2-yl)amino]cyclohexane-1-carbonitrile
CID 79625349
3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79624977
3-[butyl(methyl)amino]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79638526
[1-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]cyclopentyl]methanol
CID 79657041
3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639608
1-(cyclopropylamino)-3-[cyclopropylmethyl(propyl)amino]cyclohexane-1-carbonitrile
CID 79625729
3-[cyclopropyl(ethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79626086
3-[ethyl(2,2,2-trifluoroethyl)amino]cyclohexan-1-ol
CID 79618988

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile (CID 79625197) is 3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile is CCN(CC(F)(F)F)C1CCCC(C#N)(NC)C1.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile?
The InChIKey is NNJHCEQDLPTONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-3-18(9-12(13,14)15)10-5-4-6-11(7-10,8-16)17-2/h10,17H,3-7,9H2,1-2H3.
What are the key properties of 3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile?
3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile has a molecular weight of 263.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79625197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).