1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane

C16H24F2N2 — CID 116790823

IUPAC1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(CC(F)(F)c2ccccc2)CCCN1
InChIInChI=1S/C16H24F2N2/c1-2-7-15-12-20(11-6-10-19-15)13-16(17,18)14-8-4-3-5-9-14/h3-5,8-9,15,19H,2,6-7,10-13H2,1H3
InChIKeyZQKZICPFHRAASB-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.24
Rot. Bonds5

About 1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane

1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane (PubChem CID 116790823) has the molecular formula C16H24F2N2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane
PubChem CID116790823
Molecular FormulaC16H24F2N2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(CC(F)(F)c2ccccc2)CCCN1
InChIInChI=1S/C16H24F2N2/c1-2-7-15-12-20(11-6-10-19-15)13-16(17,18)14-8-4-3-5-9-14/h3-5,8-9,15,19H,2,6-7,10-13H2,1H3
InChIKeyZQKZICPFHRAASB-UHFFFAOYSA-N
XLogP3.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-difluoro-2-phenylethyl)-3-ethyl-1,4-diazepane
CID 116790827
3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64872070
1-(2-methyl-2-thiophen-2-ylpropyl)-3-propyl-1,4-diazepane
CID 80527693
1-[(4-tert-butylphenyl)methyl]-3-propyl-1,4-diazepane
CID 64872270
1-(2,2-difluoro-2-phenylethyl)-3-pyrrolidin-2-ylpiperidine
CID 116790034
1,3-dipropyl-1,4-diazepane
CID 64870092
3-tert-butyl-1-(2,2-difluoro-2-phenylethyl)piperazine
CID 116790757
1-(2,2-difluoro-2-phenylethyl)piperidine
CID 70652192
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64870681
3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943289
1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane
CID 64871472
1-(2,2-dimethylpropyl)-3-propylpiperazine
CID 64925908

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane (CID 116790823) is 1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane is CCCC1CN(CC(F)(F)c2ccccc2)CCCN1.
What is the InChIKey of 1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane?
The InChIKey is ZQKZICPFHRAASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2/c1-2-7-15-12-20(11-6-10-19-15)13-16(17,18)14-8-4-3-5-9-14/h3-5,8-9,15,19H,2,6-7,10-13H2,1H3.
What are the key properties of 1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane?
1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane has a molecular weight of 282.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylethyl)-3-propyl-1,4-diazepane is sourced from PubChem (CID 116790823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).