2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile

C15H20FN3O — CID 95339349

IUPAC2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile
SMILESCOC[C@H](C)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C15H20FN3O/c1-12(11-20-2)18-6-8-19(9-7-18)15-5-3-4-14(16)13(15)10-17/h3-5,12H,6-9,11H2,1-2H3/t12-/m0/s1
InChIKeyBUEUBNYHEYHBIX-LBPRGKRZSA-N
MW277.34 g/mol
LogP1.85
Rot. Bonds4

About 2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile

2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile (PubChem CID 95339349) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile
PubChem CID95339349
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile
SMILESCOC[C@H](C)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C15H20FN3O/c1-12(11-20-2)18-6-8-19(9-7-18)15-5-3-4-14(16)13(15)10-17/h3-5,12H,6-9,11H2,1-2H3/t12-/m0/s1
InChIKeyBUEUBNYHEYHBIX-LBPRGKRZSA-N
XLogP1.85
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 9024869
2-fluoro-6-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]benzonitrile
CID 9025171
2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile
CID 122134128
2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile
CID 42960389
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 47114120
2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile
CID 9026799
1-(2-fluoro-4-nitrophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95152202
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
1-(2,6-difluorophenyl)-2-[4-(1-methoxypropan-2-yl)piperazin-1-yl]ethanol
CID 111543382
2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
CID 56778014

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile (CID 95339349) is 2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile is COC[C@H](C)N1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile?
The InChIKey is BUEUBNYHEYHBIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-12(11-20-2)18-6-8-19(9-7-18)15-5-3-4-14(16)13(15)10-17/h3-5,12H,6-9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile has a molecular weight of 277.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 95339349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).