3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane

C15H21F3N2 — CID 64948986

IUPAC3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2cc(F)cc(F)c2F)CCCN1
InChIInChI=1S/C15H21F3N2/c1-10(2)6-12-9-20(5-3-4-19-12)14-8-11(16)7-13(17)15(14)18/h7-8,10,12,19H,3-6,9H2,1-2H3
InChIKeyZSRPOEVXZZMDNM-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.32
Rot. Bonds3

About 3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane

3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane (PubChem CID 64948986) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane
PubChem CID64948986
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane
SMILESCC(C)CC1CN(c2cc(F)cc(F)c2F)CCCN1
InChIInChI=1S/C15H21F3N2/c1-10(2)6-12-9-20(5-3-4-19-12)14-8-11(16)7-13(17)15(14)18/h7-8,10,12,19H,3-6,9H2,1-2H3
InChIKeyZSRPOEVXZZMDNM-UHFFFAOYSA-N
XLogP3.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107640081
4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane
CID 62814118
1-(2-fluoro-4-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943133
1-(2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944305
3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
3-(2-methylpropyl)-1-(2-propylphenyl)-1,4-diazepane
CID 64944639
1-[4-(difluoromethoxy)phenyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64942750
1-(4-bromo-2,3-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107794378
1-(5-bromo-2-methoxyphenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64945227
1-(3-fluoro-2-methylphenyl)-3-(2-methylpropyl)piperazine
CID 64953125
1-(3,4-dichlorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944342
1-(2,4-difluorophenyl)-3-propyl-1,4-diazepane
CID 64943890

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane?
The IUPAC name of 3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane (CID 64948986) is 3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane.
What is the SMILES notation for 3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane?
The canonical SMILES for 3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane is CC(C)CC1CN(c2cc(F)cc(F)c2F)CCCN1.
What is the InChIKey of 3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane?
The InChIKey is ZSRPOEVXZZMDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-10(2)6-12-9-20(5-3-4-19-12)14-8-11(16)7-13(17)15(14)18/h7-8,10,12,19H,3-6,9H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane?
3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane has a molecular weight of 286.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane is sourced from PubChem (CID 64948986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).