4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile

C13H16FN3 — CID 82993708

IUPAC4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile
SMILESCC1(C)CN(c2ccc(C#N)cc2F)CCN1
InChIInChI=1S/C13H16FN3/c1-13(2)9-17(6-5-16-13)12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,5-6,9H2,1-2H3
InChIKeyCLSJIALOAQFGHY-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.89
Rot. Bonds1

About 4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile

4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile (PubChem CID 82993708) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile
PubChem CID82993708
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile
SMILESCC1(C)CN(c2ccc(C#N)cc2F)CCN1
InChIInChI=1S/C13H16FN3/c1-13(2)9-17(6-5-16-13)12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,5-6,9H2,1-2H3
InChIKeyCLSJIALOAQFGHY-UHFFFAOYSA-N
XLogP1.89
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane
CID 64943692
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorobenzonitrile
CID 62732718
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 55164809
1-(2-chloro-4-iodophenyl)-3,3-dimethylpiperazine
CID 107604020
4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-fluorobenzonitrile
CID 133479070
2-[1-(4-cyano-2-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657893
5-(3,3-dimethylpiperazin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 82994397
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
3,3-dimethyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane
CID 64948984
3,3-dimethyl-1-(2-methyl-4-nitrophenyl)piperazine
CID 82994396

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile (CID 82993708) is 4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile is CC1(C)CN(c2ccc(C#N)cc2F)CCN1.
What is the InChIKey of 4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile?
The InChIKey is CLSJIALOAQFGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-13(2)9-17(6-5-16-13)12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,5-6,9H2,1-2H3.
What are the key properties of 4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile?
4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile has a molecular weight of 233.29 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 82993708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).