4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile

C21H23ClFN3 — CID 171773335

IUPAC4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile
SMILESCc1cc(CNCC2CCCNC2)c(Cl)c(-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C21H23ClFN3/c1-14-7-18(13-26-12-15-3-2-6-25-11-15)21(22)19(8-14)16-4-5-17(10-24)20(23)9-16/h4-5,7-9,15,25-26H,2-3,6,11-13H2,1H3
InChIKeyOWFOLKNUGGPFKJ-UHFFFAOYSA-N
MW371.89 g/mol
LogP4.42
Rot. Bonds5

About 4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile

4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile (PubChem CID 171773335) has the molecular formula C21H23ClFN3 and a molecular weight of 371.89 g/mol. Its IUPAC name is 4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile
PubChem CID171773335
Molecular FormulaC21H23ClFN3
Molecular Weight371.89 g/mol
Exact Mass371.16
IUPAC Name4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile
SMILESCc1cc(CNCC2CCCNC2)c(Cl)c(-c2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C21H23ClFN3/c1-14-7-18(13-26-12-15-3-2-6-25-11-15)21(22)19(8-14)16-4-5-17(10-24)20(23)9-16/h4-5,7-9,15,25-26H,2-3,6,11-13H2,1H3
InChIKeyOWFOLKNUGGPFKJ-UHFFFAOYSA-N
XLogP4.42
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile (CID 171773335) is 4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile is Cc1cc(CNCC2CCCNC2)c(Cl)c(-c2ccc(C#N)c(F)c2)c1.
What is the InChIKey of 4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is OWFOLKNUGGPFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3/c1-14-7-18(13-26-12-15-3-2-6-25-11-15)21(22)19(8-14)16-4-5-17(10-24)20(23)9-16/h4-5,7-9,15,25-26H,2-3,6,11-13H2,1H3.
What are the key properties of 4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile?
4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 371.89 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-methyl-3-[(piperidin-3-ylmethylamino)methyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).