3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile

C19H17F4N3 — CID 149314982

IUPAC3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(C(F)(F)c3cc(F)ccc3F)CC2)c(N)c1
InChIInChI=1S/C19H17F4N3/c20-14-2-3-16(21)15(10-14)19(22,23)13-5-7-26(8-6-13)18-4-1-12(11-24)9-17(18)25/h1-4,9-10,13H,5-8,25H2
InChIKeyXZIDKVGTNJFQTC-UHFFFAOYSA-N
MW363.36 g/mol
LogP4.43
Rot. Bonds3

About 3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile

3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile (PubChem CID 149314982) has the molecular formula C19H17F4N3 and a molecular weight of 363.36 g/mol. Its IUPAC name is 3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile
PubChem CID149314982
Molecular FormulaC19H17F4N3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC Name3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(C(F)(F)c3cc(F)ccc3F)CC2)c(N)c1
InChIInChI=1S/C19H17F4N3/c20-14-2-3-16(21)15(10-14)19(22,23)13-5-7-26(8-6-13)18-4-1-12(11-24)9-17(18)25/h1-4,9-10,13H,5-8,25H2
InChIKeyXZIDKVGTNJFQTC-UHFFFAOYSA-N
XLogP4.43
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-methoxypiperidin-1-yl)benzonitrile
CID 43518180
3-amino-4-(azepan-1-yl)benzonitrile
CID 43517941
3-amino-4-[4-[(dimethylamino)methyl]piperidin-1-yl]benzonitrile
CID 54985970
3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzonitrile
CID 103494010
3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90037641
3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile
CID 30031874
4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
CID 104711326
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
3-amino-4-(1,4-thiazepan-4-yl)benzonitrile
CID 61419128
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]aniline
CID 63971118
2-(4-ethoxypiperidin-1-yl)-5-fluoroaniline
CID 61220325
2-(azocan-1-yl)-5-fluoroaniline
CID 28799703

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile (CID 149314982) is 3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(C(F)(F)c3cc(F)ccc3F)CC2)c(N)c1.
What is the InChIKey of 3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile?
The InChIKey is XZIDKVGTNJFQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3/c20-14-2-3-16(21)15(10-14)19(22,23)13-5-7-26(8-6-13)18-4-1-12(11-24)9-17(18)25/h1-4,9-10,13H,5-8,25H2.
What are the key properties of 3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile?
3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile has a molecular weight of 363.36 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 3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 149314982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).