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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Related Compounds

1-(2,5-difluorophenyl)-3-ethylpiperazine
CID 64925171
3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942718
1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane
CID 114256615
1-(2,4-difluorophenyl)-3-propyl-1,4-diazepane
CID 64943890
1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane
CID 107531575
1-(2-bromo-5-fluorophenyl)-3-(2-methylpropyl)-1,4-diazepane
CID 107640081
1-(2,6-difluorophenyl)-3-ethyl-1,4-diazepane
CID 64943922
1-(4-fluoro-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64942694
3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-1,4-diazepane
CID 115565132
4-ethyl-1-(4-fluorophenyl)-1,5-diazocane
CID 54973042
3-ethyl-1-(3-fluoro-4-methylphenyl)piperazine
CID 64925990
3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870904

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).