1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

C12H19F3N2 — CID 64755335

IUPAC1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCC(C)CNC1(C#N)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2/c1-9(2)7-17-11(8-16)5-3-10(4-6-11)12(13,14)15/h9-10,17H,3-7H2,1-2H3
InChIKeyXLSHZTKEMHISRH-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.25
Rot. Bonds3

About 1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 64755335) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID64755335
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCC(C)CNC1(C#N)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2/c1-9(2)7-17-11(8-16)5-3-10(4-6-11)12(13,14)15/h9-10,17H,3-7H2,1-2H3
InChIKeyXLSHZTKEMHISRH-UHFFFAOYSA-N
XLogP3.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 64755335) is 1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is CC(C)CNC1(C#N)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is XLSHZTKEMHISRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-9(2)7-17-11(8-16)5-3-10(4-6-11)12(13,14)15/h9-10,17H,3-7H2,1-2H3.
What are the key properties of 1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64755335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).