5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile

C18H17ClFN3 — CID 133330842

IUPAC5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCC(Nc2ccccc2F)CC1
InChIInChI=1S/C18H17ClFN3/c19-14-5-6-18(13(11-14)12-21)23-9-7-15(8-10-23)22-17-4-2-1-3-16(17)20/h1-6,11,15,22H,7-10H2
InChIKeyMGPORNZNPSKVMC-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.43
Rot. Bonds3

About 5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile

5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile (PubChem CID 133330842) has the molecular formula C18H17ClFN3 and a molecular weight of 329.81 g/mol. Its IUPAC name is 5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
PubChem CID133330842
Molecular FormulaC18H17ClFN3
Molecular Weight329.81 g/mol
Exact Mass329.11
IUPAC Name5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCC(Nc2ccccc2F)CC1
InChIInChI=1S/C18H17ClFN3/c19-14-5-6-18(13(11-14)12-21)23-9-7-15(8-10-23)22-17-4-2-1-3-16(17)20/h1-6,11,15,22H,7-10H2
InChIKeyMGPORNZNPSKVMC-UHFFFAOYSA-N
XLogP4.43
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
CID 133330748
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157
N-(2-fluorophenyl)-1-(2-nitrophenyl)piperidin-4-amine
CID 133330809
5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 55078571
5-chloro-2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]benzonitrile
CID 133299526
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
5-chloro-2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]benzonitrile
CID 133422042
5-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-1H-pyridazin-6-one
CID 133330747
4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133322794
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one
CID 133330810

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile (CID 133330842) is 5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile is N#Cc1cc(Cl)ccc1N1CCC(Nc2ccccc2F)CC1.
What is the InChIKey of 5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile?
The InChIKey is MGPORNZNPSKVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3/c19-14-5-6-18(13(11-14)12-21)23-9-7-15(8-10-23)22-17-4-2-1-3-16(17)20/h1-6,11,15,22H,7-10H2.
What are the key properties of 5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile?
5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile has a molecular weight of 329.81 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133330842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).