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

C11H21F3N2 — CID 115521968

IUPAC6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
SMILESCC1CNCCN(CCCCC(F)(F)F)C1
InChIInChI=1S/C11H21F3N2/c1-10-8-15-5-7-16(9-10)6-3-2-4-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyZYBHPWHNQLEVBA-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.26
Rot. Bonds4

About 6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane

6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane (PubChem CID 115521968) has the molecular formula C11H21F3N2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane.

Molecular Properties

Compound Name6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
PubChem CID115521968
Molecular FormulaC11H21F3N2
Molecular Weight238.30 g/mol
Exact Mass238.17
IUPAC Name6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
SMILESCC1CNCCN(CCCCC(F)(F)F)C1
InChIInChI=1S/C11H21F3N2/c1-10-8-15-5-7-16(9-10)6-3-2-4-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyZYBHPWHNQLEVBA-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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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Related Compounds

3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115522482
5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115521969
(2S)-2-methyl-1-(4,4,4-trifluorobutyl)piperazine
CID 82756199
1-butyl-6-(trifluoromethyl)-1,4-diazepane
CID 103371843
1-[3-(3-methylazetidin-1-yl)propyl]piperazine
CID 79677275
(3R)-3-methyl-1-(3,3,3-trifluoropropyl)piperazine
CID 104975435
6-methyl-1-prop-2-ynyl-1,4-diazepane
CID 130948165
1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane
CID 64599289
2-methyl-1-(6-methyl-1,4-diazepan-1-yl)butan-2-ol
CID 130979491
3-methyl-1-(3-propoxypropyl)-1,5-diazocane
CID 82947242
3-methyl-1-(3,3,3-trifluoropropyl)piperidine
CID 77147847
2-methyl-1-(3,3,3-trifluoropropyl)piperazine
CID 64565894

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
The IUPAC name of 6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane (CID 115521968) is 6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane.
What is the SMILES notation for 6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
The canonical SMILES for 6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane is CC1CNCCN(CCCCC(F)(F)F)C1.
What is the InChIKey of 6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
The InChIKey is ZYBHPWHNQLEVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2/c1-10-8-15-5-7-16(9-10)6-3-2-4-11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of 6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane has a molecular weight of 238.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane is sourced from PubChem (CID 115521968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).