2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile

C14H15ClFN3O — CID 544756

IUPAC2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile
SMILESCCC(=O)N1CCN(c2cc(Cl)c(C#N)cc2F)CC1
InChIInChI=1S/C14H15ClFN3O/c1-2-14(20)19-5-3-18(4-6-19)13-8-11(15)10(9-17)7-12(13)16/h7-8H,2-6H2,1H3
InChIKeyYYEYCHOPWTWCEK-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.41
Rot. Bonds2

About 2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile

2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile (PubChem CID 544756) has the molecular formula C14H15ClFN3O and a molecular weight of 295.75 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile
PubChem CID544756
Molecular FormulaC14H15ClFN3O
Molecular Weight295.75 g/mol
Exact Mass295.09
IUPAC Name2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile
SMILESCCC(=O)N1CCN(c2cc(Cl)c(C#N)cc2F)CC1
InChIInChI=1S/C14H15ClFN3O/c1-2-14(20)19-5-3-18(4-6-19)13-8-11(15)10(9-17)7-12(13)16/h7-8H,2-6H2,1H3
InChIKeyYYEYCHOPWTWCEK-UHFFFAOYSA-N
XLogP2.41
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile (CID 544756) is 2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile is CCC(=O)N1CCN(c2cc(Cl)c(C#N)cc2F)CC1.
What is the InChIKey of 2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile?
The InChIKey is YYEYCHOPWTWCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O/c1-2-14(20)19-5-3-18(4-6-19)13-8-11(15)10(9-17)7-12(13)16/h7-8H,2-6H2,1H3.
What are the key properties of 2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile?
2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile has a molecular weight of 295.75 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(4-propanoylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 544756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).