1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane

C13H23F3N2 — CID 103372149

IUPAC1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC1(C)CCC(N2CCNCC(C(F)(F)F)C2)C1
InChIInChI=1S/C13H23F3N2/c1-12(2)4-3-11(7-12)18-6-5-17-8-10(9-18)13(14,15)16/h10-11,17H,3-9H2,1-2H3
InChIKeyHUUCKCZVUFMMPC-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.65
Rot. Bonds1

About 1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane

1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103372149) has the molecular formula C13H23F3N2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103372149
Molecular FormulaC13H23F3N2
Molecular Weight264.33 g/mol
Exact Mass264.18
IUPAC Name1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC1(C)CCC(N2CCNCC(C(F)(F)F)C2)C1
InChIInChI=1S/C13H23F3N2/c1-12(2)4-3-11(7-12)18-6-5-17-8-10(9-18)13(14,15)16/h10-11,17H,3-9H2,1-2H3
InChIKeyHUUCKCZVUFMMPC-UHFFFAOYSA-N
XLogP2.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane (CID 103372149) is 1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane is CC1(C)CCC(N2CCNCC(C(F)(F)F)C2)C1.
What is the InChIKey of 1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is HUUCKCZVUFMMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2/c1-12(2)4-3-11(7-12)18-6-5-17-8-10(9-18)13(14,15)16/h10-11,17H,3-9H2,1-2H3.
What are the key properties of 1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane?
1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 264.33 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylcyclopentyl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103372149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).