4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline

C17H26FN3 — CID 153076853

IUPAC4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline
SMILESNc1ccc(N2CCC3(CCN(CCF)CC3)CC2)cc1
InChIInChI=1S/C17H26FN3/c18-9-14-20-10-5-17(6-11-20)7-12-21(13-8-17)16-3-1-15(19)2-4-16/h1-4H,5-14,19H2
InChIKeyVMMCTTPPYGMYRG-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.92
Rot. Bonds3

About 4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline

4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline (PubChem CID 153076853) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is 4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline.

Molecular Properties

Compound Name4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline
PubChem CID153076853
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline
SMILESNc1ccc(N2CCC3(CCN(CCF)CC3)CC2)cc1
InChIInChI=1S/C17H26FN3/c18-9-14-20-10-5-17(6-11-20)7-12-21(13-8-17)16-3-1-15(19)2-4-16/h1-4H,5-14,19H2
InChIKeyVMMCTTPPYGMYRG-UHFFFAOYSA-N
XLogP2.92
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-Ethylpiperazin-1-yl)aniline
CID 936738
4-(4-Methylpiperazin-1-yl)aniline
CID 737253
3-Fluoro-4-(4-methylpiperazin-1-yl)aniline
CID 2783055
4-(Piperidin-1-yl)aniline
CID 413501
4,4'-(Piperazine-1,4-diyl)dianiline
CID 344596
[1-Methyl-4-(4-phenylpiperazin-1-yl)piperidin-4-yl]methanamine
CID 5297747
4-[4-(4-Fluorophenyl)piperazino]aniline
CID 1480302
3-Fluoro-4-(4-phenylpiperazin-1-yl)aniline
CID 1485319
4-(4-Methylpiperidin-1-yl)aniline
CID 605442
4-(4-Benzylpiperazin-1-yl)aniline
CID 737259
2-[4-(4-Fluorophenyl)piperazin-1-yl]ethanamine
CID 20115696
3-Fluoro-4-(piperidin-1-yl)aniline
CID 6485758

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline?
The IUPAC name of 4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline (CID 153076853) is 4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline.
What is the SMILES notation for 4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline?
The canonical SMILES for 4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline is Nc1ccc(N2CCC3(CCN(CCF)CC3)CC2)cc1.
What is the InChIKey of 4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline?
The InChIKey is VMMCTTPPYGMYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3/c18-9-14-20-10-5-17(6-11-20)7-12-21(13-8-17)16-3-1-15(19)2-4-16/h1-4H,5-14,19H2.
What are the key properties of 4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline?
4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline has a molecular weight of 291.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]aniline is sourced from PubChem (CID 153076853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).