2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile

C19H20FN3 — CID 94722706

IUPAC2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1ccc(CN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FN3/c20-18-3-1-2-4-19(18)23-13-11-22(12-14-23)15-17-7-5-16(6-8-17)9-10-21/h1-8H,9,11-15H2
InChIKeyLQSBLRRQESUXDS-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.21
Rot. Bonds4

About 2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile

2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile (PubChem CID 94722706) has the molecular formula C19H20FN3 and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile
PubChem CID94722706
Molecular FormulaC19H20FN3
Molecular Weight309.39 g/mol
Exact Mass309.16
IUPAC Name2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile
SMILESN#CCc1ccc(CN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FN3/c20-18-3-1-2-4-19(18)23-13-11-22(12-14-23)15-17-7-5-16(6-8-17)9-10-21/h1-8H,9,11-15H2
InChIKeyLQSBLRRQESUXDS-UHFFFAOYSA-N
XLogP3.21
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide;hydrochloride
CID 174377053
2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]acetonitrile
CID 82135676
1-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine
CID 1377218
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
1-[(2,4-dichlorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 750916
1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
CID 1317592
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 37113340
azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid
CID 174394059
2-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]ethanamine
CID 95506080
2-(2-chlorophenyl)-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 17409652
5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2-oxazole
CID 1484776
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol
CID 2845238

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile (CID 94722706) is 2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile is N#CCc1ccc(CN2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile?
The InChIKey is LQSBLRRQESUXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3/c20-18-3-1-2-4-19(18)23-13-11-22(12-14-23)15-17-7-5-16(6-8-17)9-10-21/h1-8H,9,11-15H2.
What are the key properties of 2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile?
2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile has a molecular weight of 309.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile is sourced from PubChem (CID 94722706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).