1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile

C12H19F3N2 — CID 64758866

IUPAC1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCCN(CC)C1(C#N)CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2/c1-3-17(4-2)11(9-16)7-5-6-10(8-11)12(13,14)15/h10H,3-8H2,1-2H3
InChIKeyNJQNCWXAPBBTKB-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.34
Rot. Bonds3

About 1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile

1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 64758866) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID64758866
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCCN(CC)C1(C#N)CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2/c1-3-17(4-2)11(9-16)7-5-6-10(8-11)12(13,14)15/h10H,3-8H2,1-2H3
InChIKeyNJQNCWXAPBBTKB-UHFFFAOYSA-N
XLogP3.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 64758866) is 1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile is CCN(CC)C1(C#N)CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is NJQNCWXAPBBTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-3-17(4-2)11(9-16)7-5-6-10(8-11)12(13,14)15/h10H,3-8H2,1-2H3.
What are the key properties of 1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64758866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).