2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile

C16H21ClFN3 — CID 112539558

IUPAC2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
SMILESCCCN1CCN(C(C#N)c2c(F)cccc2Cl)CC1C
InChIInChI=1S/C16H21ClFN3/c1-3-7-20-8-9-21(11-12(20)2)15(10-19)16-13(17)5-4-6-14(16)18/h4-6,12,15H,3,7-9,11H2,1-2H3
InChIKeyWFLBTGWBQBLUNR-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.46
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile

2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile (PubChem CID 112539558) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
PubChem CID112539558
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
SMILESCCCN1CCN(C(C#N)c2c(F)cccc2Cl)CC1C
InChIInChI=1S/C16H21ClFN3/c1-3-7-20-8-9-21(11-12(20)2)15(10-19)16-13(17)5-4-6-14(16)18/h4-6,12,15H,3,7-9,11H2,1-2H3
InChIKeyWFLBTGWBQBLUNR-UHFFFAOYSA-N
XLogP3.46
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid
CID 83978431
(2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 96519828
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112540026
(2R)-2-amino-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 28700571
2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
CID 79412323
(2R)-2-chloro-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 94056862
(2S)-2-chloro-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 94056861
2-(2-chloro-6-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)ethanamine
CID 22692556
2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile
CID 82080909
2-(2,3-dichlorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
CID 63610122
(2S)-2-(2-chloro-6-fluorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]ethanamine
CID 124552537
2-(3-chlorophenyl)-2-(4-propylpiperazin-1-yl)acetonitrile
CID 112539255

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile (CID 112539558) is 2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile is CCCN1CCN(C(C#N)c2c(F)cccc2Cl)CC1C.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile?
The InChIKey is WFLBTGWBQBLUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-3-7-20-8-9-21(11-12(20)2)15(10-19)16-13(17)5-4-6-14(16)18/h4-6,12,15H,3,7-9,11H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile?
2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile has a molecular weight of 309.82 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112539558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).