3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile

C13H15F2N3 — CID 78988221

IUPAC3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C13H15F2N3/c1-17-3-2-4-18(6-5-17)13-11(14)7-10(9-16)8-12(13)15/h7-8H,2-6H2,1H3
InChIKeyDXSWNDOLIURYFO-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.98
Rot. Bonds1

About 3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile

3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile (PubChem CID 78988221) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
PubChem CID78988221
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C13H15F2N3/c1-17-3-2-4-18(6-5-17)13-11(14)7-10(9-16)8-12(13)15/h7-8H,2-6H2,1H3
InChIKeyDXSWNDOLIURYFO-UHFFFAOYSA-N
XLogP1.98
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile (CID 78988221) is 3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile is CN1CCCN(c2c(F)cc(C#N)cc2F)CC1.
What is the InChIKey of 3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is DXSWNDOLIURYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-17-3-2-4-18(6-5-17)13-11(14)7-10(9-16)8-12(13)15/h7-8H,2-6H2,1H3.
What are the key properties of 3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 251.28 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 78988221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).