2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline

C17H17ClFN3 — CID 156503572

IUPAC2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline
SMILESNc1ccccc1N1CC2(C1)CN(c1ccc(Cl)cc1F)C2
InChIInChI=1S/C17H17ClFN3/c18-12-5-6-15(13(19)7-12)21-8-17(9-21)10-22(11-17)16-4-2-1-3-14(16)20/h1-7H,8-11,20H2
InChIKeyPSSKKGBRKRAEMX-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.39
Rot. Bonds2

About 2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline

2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline (PubChem CID 156503572) has the molecular formula C17H17ClFN3 and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline.

Molecular Properties

Compound Name2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline
PubChem CID156503572
Molecular FormulaC17H17ClFN3
Molecular Weight317.80 g/mol
Exact Mass317.11
IUPAC Name2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline
SMILESNc1ccccc1N1CC2(C1)CN(c1ccc(Cl)cc1F)C2
InChIInChI=1S/C17H17ClFN3/c18-12-5-6-15(13(19)7-12)21-8-17(9-21)10-22(11-17)16-4-2-1-3-14(16)20/h1-7H,8-11,20H2
InChIKeyPSSKKGBRKRAEMX-UHFFFAOYSA-N
XLogP3.39
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.39
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

2-(2-azaspiro[3.6]decan-2-yl)aniline
CID 79678213
4-chloro-2-(3,3-dimethylazetidin-1-yl)aniline
CID 79688977
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123
5-(4-chloro-2-iodophenyl)-5-azaspiro[2.3]hexane
CID 107641028
1-(4-chloro-2-fluorophenyl)-3-methyl-3-phenylpiperazine
CID 64925327
2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane
CID 162379993
2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane
CID 107641023
4-(2-amino-4-chlorophenyl)-1,3-dihydroquinoxalin-2-one
CID 28822158
5-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline
CID 79689653
4-chloro-2-pyrrolidin-1-ylaniline
CID 58812033
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline?
The IUPAC name of 2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline (CID 156503572) is 2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline.
What is the SMILES notation for 2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline?
The canonical SMILES for 2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline is Nc1ccccc1N1CC2(C1)CN(c1ccc(Cl)cc1F)C2.
What is the InChIKey of 2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline?
The InChIKey is PSSKKGBRKRAEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3/c18-12-5-6-15(13(19)7-12)21-8-17(9-21)10-22(11-17)16-4-2-1-3-14(16)20/h1-7H,8-11,20H2.
What are the key properties of 2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline?
2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline has a molecular weight of 317.80 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline is sourced from PubChem (CID 156503572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).