2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile

C19H20FN3O — CID 9024869

IUPAC2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile
SMILESCCOc1ccccc1N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C19H20FN3O/c1-2-24-19-9-4-3-7-18(19)23-12-10-22(11-13-23)17-8-5-6-16(20)15(17)14-21/h3-9H,2,10-13H2,1H3
InChIKeyBZWZRFKATVCONV-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.42
Rot. Bonds4

About 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile

2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 9024869) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile
PubChem CID9024869
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile
SMILESCCOc1ccccc1N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C19H20FN3O/c1-2-24-19-9-4-3-7-18(19)23-12-10-22(11-13-23)17-8-5-6-16(20)15(17)14-21/h3-9H,2,10-13H2,1H3
InChIKeyBZWZRFKATVCONV-UHFFFAOYSA-N
XLogP3.42
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 47114120
2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile
CID 95339349
2-fluoro-6-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]benzonitrile
CID 9025171
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
2,6-diethoxybenzonitrile
CID 3018118
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile
CID 9415484
2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide
CID 60508939
2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile
CID 79687707
2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile
CID 9026799
ethane;1-(2-ethoxyphenyl)piperazine
CID 142040905

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile (CID 9024869) is 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile is CCOc1ccccc1N1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is BZWZRFKATVCONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O/c1-2-24-19-9-4-3-7-18(19)23-12-10-22(11-13-23)17-8-5-6-16(20)15(17)14-21/h3-9H,2,10-13H2,1H3.
What are the key properties of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile?
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 325.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 9024869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).