1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane

C14H25F3N2 — CID 103372077

IUPAC1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC1CCCCCC1N1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C14H25F3N2/c1-11-5-3-2-4-6-13(11)19-8-7-18-9-12(10-19)14(15,16)17/h11-13,18H,2-10H2,1H3
InChIKeyWBIWPUWTACTEPU-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.04
Rot. Bonds1

About 1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane

1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103372077) has the molecular formula C14H25F3N2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103372077
Molecular FormulaC14H25F3N2
Molecular Weight278.36 g/mol
Exact Mass278.20
IUPAC Name1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC1CCCCCC1N1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C14H25F3N2/c1-11-5-3-2-4-6-13(11)19-8-7-18-9-12(10-19)14(15,16)17/h11-13,18H,2-10H2,1H3
InChIKeyWBIWPUWTACTEPU-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane (CID 103372077) is 1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane is CC1CCCCCC1N1CCNCC(C(F)(F)F)C1.
What is the InChIKey of 1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is WBIWPUWTACTEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2/c1-11-5-3-2-4-6-13(11)19-8-7-18-9-12(10-19)14(15,16)17/h11-13,18H,2-10H2,1H3.
What are the key properties of 1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane?
1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 278.36 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcycloheptyl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103372077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).