1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile

C13H20F3N3 — CID 64760037

IUPAC1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2CCCNCC2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H20F3N3/c14-13(15,16)11-3-1-4-12(9-11,10-17)19-7-2-5-18-6-8-19/h11,18H,1-9H2
InChIKeyFWPFLEGEINJUAB-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.30
Rot. Bonds1

About 1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile

1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 64760037) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID64760037
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2CCCNCC2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H20F3N3/c14-13(15,16)11-3-1-4-12(9-11,10-17)19-7-2-5-18-6-8-19/h11,18H,1-9H2
InChIKeyFWPFLEGEINJUAB-UHFFFAOYSA-N
XLogP2.30
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 64760037) is 1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile is N#CC1(N2CCCNCC2)CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is FWPFLEGEINJUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3/c14-13(15,16)11-3-1-4-12(9-11,10-17)19-7-2-5-18-6-8-19/h11,18H,1-9H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 275.32 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64760037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).