4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile

C13H21F3N2 — CID 63091107

IUPAC4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(N(C)CCC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2/c1-3-10-4-5-11(9-17)12(8-10)18(2)7-6-13(14,15)16/h10-12H,3-8H2,1-2H3
InChIKeyZTMQLKSNYQUQEH-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.59
Rot. Bonds4

About 4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile

4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile (PubChem CID 63091107) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile
PubChem CID63091107
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(N(C)CCC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2/c1-3-10-4-5-11(9-17)12(8-10)18(2)7-6-13(14,15)16/h10-12H,3-8H2,1-2H3
InChIKeyZTMQLKSNYQUQEH-UHFFFAOYSA-N
XLogP3.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile (CID 63091107) is 4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile is CCC1CCC(C#N)C(N(C)CCC(F)(F)F)C1.
What is the InChIKey of 4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile?
The InChIKey is ZTMQLKSNYQUQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-3-10-4-5-11(9-17)12(8-10)18(2)7-6-13(14,15)16/h10-12H,3-8H2,1-2H3.
What are the key properties of 4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile?
4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile has a molecular weight of 262.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[methyl(3,3,3-trifluoropropyl)amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 63091107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).