4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile

C14H18FN3O — CID 68691170

IUPAC4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile
SMILESCOc1cc(N2C[C@@H](C)NC[C@@H]2C)cc(F)c1C#N
InChIInChI=1S/C14H18FN3O/c1-9-8-18(10(2)7-17-9)11-4-13(15)12(6-16)14(5-11)19-3/h4-5,9-10,17H,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyNRXCZSHLVVWMBA-ZJUUUORDSA-N
MW263.32 g/mol
LogP1.89
Rot. Bonds2

About 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile

4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile (PubChem CID 68691170) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile
PubChem CID68691170
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile
SMILESCOc1cc(N2C[C@@H](C)NC[C@@H]2C)cc(F)c1C#N
InChIInChI=1S/C14H18FN3O/c1-9-8-18(10(2)7-17-9)11-4-13(15)12(6-16)14(5-11)19-3/h4-5,9-10,17H,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyNRXCZSHLVVWMBA-ZJUUUORDSA-N
XLogP1.89
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile?
The IUPAC name of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile (CID 68691170) is 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile.
What is the SMILES notation for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile?
The canonical SMILES for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile is COc1cc(N2C[C@@H](C)NC[C@@H]2C)cc(F)c1C#N.
What is the InChIKey of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile?
The InChIKey is NRXCZSHLVVWMBA-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-9-8-18(10(2)7-17-9)11-4-13(15)12(6-16)14(5-11)19-3/h4-5,9-10,17H,7-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile?
4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile has a molecular weight of 263.32 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-fluoro-6-methoxybenzonitrile is sourced from PubChem (CID 68691170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).