2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile

C19H14F4N4 — CID 56583913

IUPAC2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(c3cccc(F)c3C#N)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H14F4N4/c20-17-2-1-3-18(15(17)12-25)27-8-6-26(7-9-27)14-5-4-13(11-24)16(10-14)19(21,22)23/h1-5,10H,6-9H2
InChIKeyPFCMZAAFBZOQEN-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.91
Rot. Bonds2

About 2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile

2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 56583913) has the molecular formula C19H14F4N4 and a molecular weight of 374.34 g/mol. Its IUPAC name is 2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile
PubChem CID56583913
Molecular FormulaC19H14F4N4
Molecular Weight374.34 g/mol
Exact Mass374.12
IUPAC Name2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(c3cccc(F)c3C#N)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H14F4N4/c20-17-2-1-3-18(15(17)12-25)27-8-6-26(7-9-27)14-5-4-13(11-24)16(10-14)19(21,22)23/h1-5,10H,6-9H2
InChIKeyPFCMZAAFBZOQEN-UHFFFAOYSA-N
XLogP3.91
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile
CID 33482416
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 103739592
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile (CID 56583913) is 2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile is N#Cc1ccc(N2CCN(c3cccc(F)c3C#N)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is PFCMZAAFBZOQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4/c20-17-2-1-3-18(15(17)12-25)27-8-6-26(7-9-27)14-5-4-13(11-24)16(10-14)19(21,22)23/h1-5,10H,6-9H2.
What are the key properties of 2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile?
2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 374.34 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 56583913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).