2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile

C14H18FN3 — CID 163390174

IUPAC2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile
SMILESCN1CCN(CCc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C14H18FN3/c1-17-6-8-18(9-7-17)5-4-12-2-3-13(11-16)14(15)10-12/h2-3,10H,4-9H2,1H3
InChIKeyMXIAIZSUJNQERL-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.49
Rot. Bonds3

About 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile

2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile (PubChem CID 163390174) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile
PubChem CID163390174
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile
SMILESCN1CCN(CCc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C14H18FN3/c1-17-6-8-18(9-7-17)5-4-12-2-3-13(11-16)14(15)10-12/h2-3,10H,4-9H2,1H3
InChIKeyMXIAIZSUJNQERL-UHFFFAOYSA-N
XLogP1.49
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluoro-3-methylphenyl)ethyl]-4-methylpiperazine
CID 136575376
2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 163390542
2-fluoro-4-(morpholin-4-ylmethyl)benzonitrile
CID 66703677
2-fluoro-4-[[5-(2-morpholin-4-ylethyl)-1H-imidazol-2-yl]methyl]benzonitrile
CID 70292076
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile
CID 115367471
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304
1-[2-(4-iodophenyl)ethyl]-4-methylpiperazine
CID 134846491
1-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]ethanone
CID 117368603
2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile
CID 122098141
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
ethane;N-ethenyl-3-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 143242088
4-[5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile
CID 71186399

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile (CID 163390174) is 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile is CN1CCN(CCc2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile?
The InChIKey is MXIAIZSUJNQERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-17-6-8-18(9-7-17)5-4-12-2-3-13(11-16)14(15)10-12/h2-3,10H,4-9H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile?
2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 163390174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).