3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile

C14H17F2N3O — CID 81293460

IUPAC3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile
SMILESN#Cc1cc(F)c(NCCOC2CCNCC2)c(F)c1
InChIInChI=1S/C14H17F2N3O/c15-12-7-10(9-17)8-13(16)14(12)19-5-6-20-11-1-3-18-4-2-11/h7-8,11,18-19H,1-6H2
InChIKeyWVDMPHPLPVOEBJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.02
Rot. Bonds5

About 3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile

3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile (PubChem CID 81293460) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile
PubChem CID81293460
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile
SMILESN#Cc1cc(F)c(NCCOC2CCNCC2)c(F)c1
InChIInChI=1S/C14H17F2N3O/c15-12-7-10(9-17)8-13(16)14(12)19-5-6-20-11-1-3-18-4-2-11/h7-8,11,18-19H,1-6H2
InChIKeyWVDMPHPLPVOEBJ-UHFFFAOYSA-N
XLogP2.02
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile (CID 81293460) is 3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile is N#Cc1cc(F)c(NCCOC2CCNCC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile?
The InChIKey is WVDMPHPLPVOEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c15-12-7-10(9-17)8-13(16)14(12)19-5-6-20-11-1-3-18-4-2-11/h7-8,11,18-19H,1-6H2.
What are the key properties of 3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile?
3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile has a molecular weight of 281.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile is sourced from PubChem (CID 81293460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).