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

C11H21F3N2 — CID 115521969

IUPAC5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
SMILESCC1CCN(CCCCC(F)(F)F)CCN1
InChIInChI=1S/C11H21F3N2/c1-10-4-8-16(9-6-15-10)7-3-2-5-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyHUPKHHJZPFGWQA-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.40
Rot. Bonds4

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

5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane (PubChem CID 115521969) has the molecular formula C11H21F3N2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane.

Molecular Properties

Compound Name5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
PubChem CID115521969
Molecular FormulaC11H21F3N2
Molecular Weight238.30 g/mol
Exact Mass238.17
IUPAC Name5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
SMILESCC1CCN(CCCCC(F)(F)F)CCN1
InChIInChI=1S/C11H21F3N2/c1-10-4-8-16(9-6-15-10)7-3-2-5-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyHUPKHHJZPFGWQA-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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Related Compounds

4-methyl-1-(4,4,4-trifluorobutyl)-1,5-diazocane
CID 115521962
4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane
CID 115521970
3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115522482
6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115521968
(3R)-3-methyl-1-(3,3,3-trifluoropropyl)piperazine
CID 104975435
5-methyl-1-(2-piperidin-1-ylethyl)-1,4-diazepane
CID 82242425
(3R)-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
CID 104975515
1-(6,6,6-trifluorohexyl)piperidine
CID 71259183
N-ethyl-1-(4,4,4-trifluorobutyl)piperidin-4-amine
CID 115512946
1-(4,4,4-trifluorobutyl)piperidine-4-carbaldehyde
CID 115518191
ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate
CID 115518003
(5S)-1,5-dimethyl-1,4-diazepane
CID 93492381

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
The IUPAC name of 5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane (CID 115521969) is 5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane.
What is the SMILES notation for 5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
The canonical SMILES for 5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane is CC1CCN(CCCCC(F)(F)F)CCN1.
What is the InChIKey of 5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
The InChIKey is HUPKHHJZPFGWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2/c1-10-4-8-16(9-6-15-10)7-3-2-5-11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of 5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane?
5-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 5-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane is sourced from PubChem (CID 115521969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).