1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile

C13H19F3N2O — CID 79637002

IUPAC1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile
SMILESCC(OC1CCCC(C#N)(NC2CC2)C1)C(F)(F)F
InChIInChI=1S/C13H19F3N2O/c1-9(13(14,15)16)19-11-3-2-6-12(7-11,8-17)18-10-4-5-10/h9-11,18H,2-7H2,1H3
InChIKeyAVDJIRJAZPBQPG-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.91
Rot. Bonds4

About 1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile

1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile (PubChem CID 79637002) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile
PubChem CID79637002
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile
SMILESCC(OC1CCCC(C#N)(NC2CC2)C1)C(F)(F)F
InChIInChI=1S/C13H19F3N2O/c1-9(13(14,15)16)19-11-3-2-6-12(7-11,8-17)18-10-4-5-10/h9-11,18H,2-7H2,1H3
InChIKeyAVDJIRJAZPBQPG-UHFFFAOYSA-N
XLogP2.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclopentane-1-carbonitrile
CID 79650050
1-(cyclopropylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carbonitrile
CID 79625232
1-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)cyclohexane-1-carbonitrile
CID 82956736
1-(cyclopropylamino)-3-(3-methylcyclohexyl)oxycyclohexane-1-carbonitrile
CID 79625528
1-(cyclopropylamino)-3-(3-methoxypropoxy)cyclohexane-1-carbonitrile
CID 79625448
1-(cyclopropylamino)-3-[2-(2-methoxyethoxy)ethoxy]cyclohexane-1-carbonitrile
CID 104564891
1-(cyclopropylamino)-3-(3,3-dimethylbutoxy)cyclopentane-1-carbonitrile
CID 79649738
1-(cyclopropylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636467
3-(1-methoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79637079
1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile
CID 79626720
1-(cyclopropylamino)-3-(oxolan-3-ylmethoxy)cyclohexane-1-carbonitrile
CID 79636998
3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 103489745

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile (CID 79637002) is 1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile is CC(OC1CCCC(C#N)(NC2CC2)C1)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile?
The InChIKey is AVDJIRJAZPBQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-9(13(14,15)16)19-11-3-2-6-12(7-11,8-17)18-10-4-5-10/h9-11,18H,2-7H2,1H3.
What are the key properties of 1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile?
1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79637002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).