6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane

C12H15F3N2 — CID 62809368

IUPAC6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane
SMILESCC1CNCCN(c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C12H15F3N2/c1-8-6-16-2-3-17(7-8)12-5-10(14)9(13)4-11(12)15/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeySJFLXLAIYJWBEL-UHFFFAOYSA-N
MW244.26 g/mol
LogP2.15
Rot. Bonds1

About 6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane

6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane (PubChem CID 62809368) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane
PubChem CID62809368
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane
SMILESCC1CNCCN(c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C12H15F3N2/c1-8-6-16-2-3-17(7-8)12-5-10(14)9(13)4-11(12)15/h4-5,8,16H,2-3,6-7H2,1H3
InChIKeySJFLXLAIYJWBEL-UHFFFAOYSA-N
XLogP2.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane?
The IUPAC name of 6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane (CID 62809368) is 6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane.
What is the SMILES notation for 6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane?
The canonical SMILES for 6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane is CC1CNCCN(c2cc(F)c(F)cc2F)C1.
What is the InChIKey of 6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane?
The InChIKey is SJFLXLAIYJWBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-8-6-16-2-3-17(7-8)12-5-10(14)9(13)4-11(12)15/h4-5,8,16H,2-3,6-7H2,1H3.
What are the key properties of 6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane?
6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane has a molecular weight of 244.26 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2,4,5-trifluorophenyl)-1,4-diazepane is sourced from PubChem (CID 62809368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).