7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane

C15H29F3N2O — CID 64870577

IUPAC7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESCC(C)CC1CN(CCCOCC(F)(F)F)C(C)CCN1
InChIInChI=1S/C15H29F3N2O/c1-12(2)9-14-10-20(13(3)5-6-19-14)7-4-8-21-11-15(16,17)18/h12-14,19H,4-11H2,1-3H3
InChIKeyZGMVYYJGLDHXER-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.05
Rot. Bonds7

About 7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane

7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (PubChem CID 64870577) has the molecular formula C15H29F3N2O and a molecular weight of 310.40 g/mol. Its IUPAC name is 7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.

Molecular Properties

Compound Name7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
PubChem CID64870577
Molecular FormulaC15H29F3N2O
Molecular Weight310.40 g/mol
Exact Mass310.22
IUPAC Name7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESCC(C)CC1CN(CCCOCC(F)(F)F)C(C)CCN1
InChIInChI=1S/C15H29F3N2O/c1-12(2)9-14-10-20(13(3)5-6-19-14)7-4-8-21-11-15(16,17)18/h12-14,19H,4-11H2,1-3H3
InChIKeyZGMVYYJGLDHXER-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64871954
7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64870390
2-methyl-1-(4-methylpentyl)-5-(2-methylpropyl)piperazine
CID 64939631
(3R)-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
CID 104975515
3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane
CID 103184619
2-tert-butyl-1-(3-ethoxypropyl)-5-(2-methylpropyl)piperazine
CID 65178297
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)piperazine
CID 103414044
3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
CID 64871414
7-methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
CID 64872168
1-[(4-chlorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869987
1-butyl-7-methyl-3-propyl-1,4-diazepane
CID 64870790
3-cyclopropyl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane
CID 65177699

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The IUPAC name of 7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (CID 64870577) is 7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.
What is the SMILES notation for 7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The canonical SMILES for 7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is CC(C)CC1CN(CCCOCC(F)(F)F)C(C)CCN1.
What is the InChIKey of 7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The InChIKey is ZGMVYYJGLDHXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N2O/c1-12(2)9-14-10-20(13(3)5-6-19-14)7-4-8-21-11-15(16,17)18/h12-14,19H,4-11H2,1-3H3.
What are the key properties of 7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane has a molecular weight of 310.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is sourced from PubChem (CID 64870577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).