3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane

C14H21FN2 — CID 64944694

IUPAC3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane
SMILESCCC1CN(c2cc(F)ccc2C)CCCN1
InChIInChI=1S/C14H21FN2/c1-3-13-10-17(8-4-7-16-13)14-9-12(15)6-5-11(14)2/h5-6,9,13,16H,3-4,7-8,10H2,1-2H3
InChIKeyINKHXWORLNWDFQ-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.71
Rot. Bonds2

About 3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane

3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane (PubChem CID 64944694) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane
PubChem CID64944694
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane
SMILESCCC1CN(c2cc(F)ccc2C)CCCN1
InChIInChI=1S/C14H21FN2/c1-3-13-10-17(8-4-7-16-13)14-9-12(15)6-5-11(14)2/h5-6,9,13,16H,3-4,7-8,10H2,1-2H3
InChIKeyINKHXWORLNWDFQ-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane (CID 64944694) is 3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane is CCC1CN(c2cc(F)ccc2C)CCCN1.
What is the InChIKey of 3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane?
The InChIKey is INKHXWORLNWDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-3-13-10-17(8-4-7-16-13)14-9-12(15)6-5-11(14)2/h5-6,9,13,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane?
3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane has a molecular weight of 236.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(5-fluoro-2-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 64944694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).