3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline

C14H18FNO2S — CID 104831308

IUPAC3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
SMILESNc1cccc(F)c1OC1CCOC2(CCSC2)C1
InChIInChI=1S/C14H18FNO2S/c15-11-2-1-3-12(16)13(11)18-10-4-6-17-14(8-10)5-7-19-9-14/h1-3,10H,4-9,16H2
InChIKeyRPGDMVNVWRXUKS-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.84
Rot. Bonds2

About 3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline

3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline (PubChem CID 104831308) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline.

Molecular Properties

Compound Name3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
PubChem CID104831308
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
SMILESNc1cccc(F)c1OC1CCOC2(CCSC2)C1
InChIInChI=1S/C14H18FNO2S/c15-11-2-1-3-12(16)13(11)18-10-4-6-17-14(8-10)5-7-19-9-14/h1-3,10H,4-9,16H2
InChIKeyRPGDMVNVWRXUKS-UHFFFAOYSA-N
XLogP2.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 104831304
5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
CID 103482994
9-(4-methylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79923057
9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
CID 79894617
4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzenesulfonamide
CID 79900572
9-(4-tert-butylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79907628
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501
9-(2,4-dimethylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79924175
[3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 107665408
[5-chloro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79893844
2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol
CID 136521458

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline?
The IUPAC name of 3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline (CID 104831308) is 3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline.
What is the SMILES notation for 3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline?
The canonical SMILES for 3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline is Nc1cccc(F)c1OC1CCOC2(CCSC2)C1.
What is the InChIKey of 3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline?
The InChIKey is RPGDMVNVWRXUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c15-11-2-1-3-12(16)13(11)18-10-4-6-17-14(8-10)5-7-19-9-14/h1-3,10H,4-9,16H2.
What are the key properties of 3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline?
3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline has a molecular weight of 283.37 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline is sourced from PubChem (CID 104831308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).