3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline

C18H20F2N2 — CID 118164758

IUPAC3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline
SMILESNc1ccc(N2CCC(Cc3cccc(F)c3)CC2)c(F)c1
InChIInChI=1S/C18H20F2N2/c19-15-3-1-2-14(11-15)10-13-6-8-22(9-7-13)18-5-4-16(21)12-17(18)20/h1-5,11-13H,6-10,21H2
InChIKeyQPJIYWPGTKEZQA-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.01
Rot. Bonds3

About 3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline

3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline (PubChem CID 118164758) has the molecular formula C18H20F2N2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline
PubChem CID118164758
Molecular FormulaC18H20F2N2
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline
SMILESNc1ccc(N2CCC(Cc3cccc(F)c3)CC2)c(F)c1
InChIInChI=1S/C18H20F2N2/c19-15-3-1-2-14(11-15)10-13-6-8-22(9-7-13)18-5-4-16(21)12-17(18)20/h1-5,11-13H,6-10,21H2
InChIKeyQPJIYWPGTKEZQA-UHFFFAOYSA-N
XLogP4.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzylpiperidin-1-yl)-3-fluoroaniline
CID 43346322
[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methanol
CID 43133145
4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-fluoroaniline
CID 54985871
[4-[(3-fluorophenyl)methyl]cyclohexyl]methanamine
CID 90782527
ethane;4-[(3-fluorophenyl)methyl]-1-methylpiperidine
CID 163281895
4-(4-benzylpiperidin-1-yl)-3-fluorobenzamide
CID 91071189
2-[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 114796888
4-[(3-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926377
4-[4-(3-ethylazetidin-1-yl)piperidin-1-yl]-3-fluoroaniline
CID 170748965
1-[3-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylpiperazine
CID 75518320
1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine
CID 166999975
3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 58377296

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline?
The IUPAC name of 3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline (CID 118164758) is 3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline?
The canonical SMILES for 3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline is Nc1ccc(N2CCC(Cc3cccc(F)c3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline?
The InChIKey is QPJIYWPGTKEZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2/c19-15-3-1-2-14(11-15)10-13-6-8-22(9-7-13)18-5-4-16(21)12-17(18)20/h1-5,11-13H,6-10,21H2.
What are the key properties of 3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline?
3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline has a molecular weight of 302.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]aniline is sourced from PubChem (CID 118164758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).