3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline

C16H22FNO2 — CID 104831304

IUPAC3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
SMILESNc1cccc(F)c1OC1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H22FNO2/c17-13-5-4-6-14(18)15(13)20-12-7-10-19-16(11-12)8-2-1-3-9-16/h4-6,12H,1-3,7-11,18H2
InChIKeyGGYUTEOPNJZEHC-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.67
Rot. Bonds2

About 3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline

3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline (PubChem CID 104831304) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline.

Molecular Properties

Compound Name3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
PubChem CID104831304
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
SMILESNc1cccc(F)c1OC1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H22FNO2/c17-13-5-4-6-14(18)15(13)20-12-7-10-19-16(11-12)8-2-1-3-9-16/h4-6,12H,1-3,7-11,18H2
InChIKeyGGYUTEOPNJZEHC-UHFFFAOYSA-N
XLogP3.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.67
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-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluoroaniline
CID 104831207
3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
CID 104831308
3-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904555
2,5-difluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)aniline
CID 79905124
4-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904831
[3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine
CID 79904447
4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane
CID 79900229
2-amino-6-(5-oxaspiro[3.5]nonan-8-yloxy)benzoic acid
CID 107341466
4-(2,3-dimethylphenoxy)-1-oxaspiro[5.5]undecane
CID 103432365
9-(2-fluoro-5-methylphenoxy)-6-oxaspiro[4.5]decane
CID 79923322
3-(6-oxaspiro[4.5]decan-9-yloxy)pyridin-2-amine
CID 79904908
2-[4-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]ethanamine
CID 79902831

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline?
The IUPAC name of 3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline (CID 104831304) is 3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline.
What is the SMILES notation for 3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline?
The canonical SMILES for 3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline is Nc1cccc(F)c1OC1CCOC2(CCCCC2)C1.
What is the InChIKey of 3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline?
The InChIKey is GGYUTEOPNJZEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c17-13-5-4-6-14(18)15(13)20-12-7-10-19-16(11-12)8-2-1-3-9-16/h4-6,12H,1-3,7-11,18H2.
What are the key properties of 3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline?
3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline has a molecular weight of 279.35 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline is sourced from PubChem (CID 104831304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).