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

C12H13ClFN3 — CID 6486815

IUPAC2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2cc(Cl)c(C#N)cc2F)CC1
InChIInChI=1S/C12H13ClFN3/c1-16-2-4-17(5-3-16)12-7-10(13)9(8-15)6-11(12)14/h6-7H,2-5H2,1H3
InChIKeyOTGYAKDJVGHGPV-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.10
Rot. Bonds1

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

2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 6486815) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID6486815
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2cc(Cl)c(C#N)cc2F)CC1
InChIInChI=1S/C12H13ClFN3/c1-16-2-4-17(5-3-16)12-7-10(13)9(8-15)6-11(12)14/h6-7H,2-5H2,1H3
InChIKeyOTGYAKDJVGHGPV-UHFFFAOYSA-N
XLogP2.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.10
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-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile (CID 6486815) is 2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile is CN1CCN(c2cc(Cl)c(C#N)cc2F)CC1.
What is the InChIKey of 2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile?
The InChIKey is OTGYAKDJVGHGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-16-2-4-17(5-3-16)12-7-10(13)9(8-15)6-11(12)14/h6-7H,2-5H2,1H3.
What are the key properties of 2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile?
2-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 253.71 g/mol, XLogP of 2.10, 1 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-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 6486815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).