3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane

C11H21F3N2 — CID 115522482

IUPAC3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
SMILESCC1CN(CCCCC(F)(F)F)CCCN1
InChIInChI=1S/C11H21F3N2/c1-10-9-16(8-4-6-15-10)7-3-2-5-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyCCWKBRNCDZDFEY-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.40
Rot. Bonds4

About 3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane

3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane (PubChem CID 115522482) has the molecular formula C11H21F3N2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
PubChem CID115522482
Molecular FormulaC11H21F3N2
Molecular Weight238.30 g/mol
Exact Mass238.17
IUPAC Name3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
SMILESCC1CN(CCCCC(F)(F)F)CCCN1
InChIInChI=1S/C11H21F3N2/c1-10-9-16(8-4-6-15-10)7-3-2-5-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyCCWKBRNCDZDFEY-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
The IUPAC name of 3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane (CID 115522482) is 3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
The canonical SMILES for 3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane is CC1CN(CCCCC(F)(F)F)CCCN1.
What is the InChIKey of 3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
The InChIKey is CCWKBRNCDZDFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2/c1-10-9-16(8-4-6-15-10)7-3-2-5-11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of 3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane has a molecular weight of 238.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane is sourced from PubChem (CID 115522482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).