3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane

C15H23FN2 — CID 64945422

IUPAC3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2cccc(F)c2C)CCCN1
InChIInChI=1S/C15H23FN2/c1-4-15(3)11-18(10-6-9-17-15)14-8-5-7-13(16)12(14)2/h5,7-8,17H,4,6,9-11H2,1-3H3
InChIKeyGUBAWJJEGNWAKV-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.10
Rot. Bonds2

About 3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane

3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane (PubChem CID 64945422) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane
PubChem CID64945422
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2cccc(F)c2C)CCCN1
InChIInChI=1S/C15H23FN2/c1-4-15(3)11-18(10-6-9-17-15)14-8-5-7-13(16)12(14)2/h5,7-8,17H,4,6,9-11H2,1-3H3
InChIKeyGUBAWJJEGNWAKV-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane?
The IUPAC name of 3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane (CID 64945422) is 3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane is CCC1(C)CN(c2cccc(F)c2C)CCCN1.
What is the InChIKey of 3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane?
The InChIKey is GUBAWJJEGNWAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-4-15(3)11-18(10-6-9-17-15)14-8-5-7-13(16)12(14)2/h5,7-8,17H,4,6,9-11H2,1-3H3.
What are the key properties of 3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane?
3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane has a molecular weight of 250.36 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-fluoro-2-methylphenyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 64945422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).