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

C13H17F3N2 — CID 64948984

IUPAC3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane
SMILESCC1(C)CN(c2cc(F)cc(F)c2F)CCCN1
InChIInChI=1S/C13H17F3N2/c1-13(2)8-18(5-3-4-17-13)11-7-9(14)6-10(15)12(11)16/h6-7,17H,3-5,8H2,1-2H3
InChIKeyWVGDMTOHBWBCEO-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.68
Rot. Bonds1

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

3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane (PubChem CID 64948984) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane
PubChem CID64948984
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane
SMILESCC1(C)CN(c2cc(F)cc(F)c2F)CCCN1
InChIInChI=1S/C13H17F3N2/c1-13(2)8-18(5-3-4-17-13)11-7-9(14)6-10(15)12(11)16/h6-7,17H,3-5,8H2,1-2H3
InChIKeyWVGDMTOHBWBCEO-UHFFFAOYSA-N
XLogP2.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.68
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-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane
CID 64943692
3,3-diethyl-1-(2,3,5-trifluorophenyl)piperazine
CID 64952179
3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane
CID 64950782
1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane
CID 64945365
4-ethyl-1-(2,3,5-trifluorophenyl)-1,5-diazocane
CID 62814118
1-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethyl-1,4-diazepane
CID 64943404
1-(2,6-dichloro-4-fluorophenyl)-3,3-dimethylpiperazine
CID 83081367
4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile
CID 82993708
3-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)-1,4-diazepane
CID 64948986
2-ethyl-5,5-dimethyl-1-(2,3,5-trifluorophenyl)piperazine
CID 64940186
1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 102855217
3-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)-3-methyl-1,4-diazepane
CID 83081044

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane (CID 64948984) is 3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane is CC1(C)CN(c2cc(F)cc(F)c2F)CCCN1.
What is the InChIKey of 3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane?
The InChIKey is WVGDMTOHBWBCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-13(2)8-18(5-3-4-17-13)11-7-9(14)6-10(15)12(11)16/h6-7,17H,3-5,8H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane?
3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane has a molecular weight of 258.29 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane is sourced from PubChem (CID 64948984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).