3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile

C12H13F2N3 — CID 52787481

IUPAC3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C12H13F2N3/c1-16-2-4-17(5-3-16)12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5H2,1H3
InChIKeyJUWNSQSBFKRNKZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.59
Rot. Bonds1

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

3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 52787481) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID52787481
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C12H13F2N3/c1-16-2-4-17(5-3-16)12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5H2,1H3
InChIKeyJUWNSQSBFKRNKZ-UHFFFAOYSA-N
XLogP1.59
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.59
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-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile (CID 52787481) is 3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile is CN1CCN(c2c(F)cc(C#N)cc2F)CC1.
What is the InChIKey of 3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile?
The InChIKey is JUWNSQSBFKRNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-16-2-4-17(5-3-16)12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5H2,1H3.
What are the key properties of 3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile?
3,5-difluoro-4-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 237.25 g/mol, XLogP of 1.59, 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-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 52787481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).