3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline

C17H25FN2 — CID 115980050

IUPAC3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline
SMILESNc1cc(F)cc(CN2CCC3(CCCCC3)CC2)c1
InChIInChI=1S/C17H25FN2/c18-15-10-14(11-16(19)12-15)13-20-8-6-17(7-9-20)4-2-1-3-5-17/h10-12H,1-9,13,19H2
InChIKeyKTZXESVHEPVPHN-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.95
Rot. Bonds2

About 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline

3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline (PubChem CID 115980050) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline
PubChem CID115980050
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline
SMILESNc1cc(F)cc(CN2CCC3(CCCCC3)CC2)c1
InChIInChI=1S/C17H25FN2/c18-15-10-14(11-16(19)12-15)13-20-8-6-17(7-9-20)4-2-1-3-5-17/h10-12H,1-9,13,19H2
InChIKeyKTZXESVHEPVPHN-UHFFFAOYSA-N
XLogP3.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline
CID 81144753
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214059
3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646016
3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646026
5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline
CID 62930793
[2-(3-azaspiro[5.5]undecan-3-ylmethyl)-4-fluorophenyl]methanamine
CID 64769291
1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 112646089
2-(8-azaspiro[4.5]decan-8-ylmethyl)pyridin-4-amine
CID 79251942
5-(8-azaspiro[4.5]decan-8-ylmethyl)-2-bromoaniline
CID 115557187
2-[3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-5-fluorophenyl]ethanol
CID 70665465
1-[(3-amino-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 112646139

Frequently Asked Questions

What is the IUPAC name of 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline?
The IUPAC name of 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline (CID 115980050) is 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline.
What is the SMILES notation for 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline?
The canonical SMILES for 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline is Nc1cc(F)cc(CN2CCC3(CCCCC3)CC2)c1.
What is the InChIKey of 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline?
The InChIKey is KTZXESVHEPVPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2/c18-15-10-14(11-16(19)12-15)13-20-8-6-17(7-9-20)4-2-1-3-5-17/h10-12H,1-9,13,19H2.
What are the key properties of 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline?
3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline has a molecular weight of 276.40 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline is sourced from PubChem (CID 115980050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).