5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline

C14H17BrFNO2S — CID 103482994

IUPAC5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
SMILESNc1cc(Br)c(F)cc1OC1CCOC2(CCSC2)C1
InChIInChI=1S/C14H17BrFNO2S/c15-10-5-12(17)13(6-11(10)16)19-9-1-3-18-14(7-9)2-4-20-8-14/h5-6,9H,1-4,7-8,17H2
InChIKeyKCFVSOOHRZMNRC-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.60
Rot. Bonds2

About 5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline

5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline (PubChem CID 103482994) has the molecular formula C14H17BrFNO2S and a molecular weight of 362.26 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
PubChem CID103482994
Molecular FormulaC14H17BrFNO2S
Molecular Weight362.26 g/mol
Exact Mass361.01
IUPAC Name5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
SMILESNc1cc(Br)c(F)cc1OC1CCOC2(CCSC2)C1
InChIInChI=1S/C14H17BrFNO2S/c15-10-5-12(17)13(6-11(10)16)19-9-1-3-18-14(7-9)2-4-20-8-14/h5-6,9H,1-4,7-8,17H2
InChIKeyKCFVSOOHRZMNRC-UHFFFAOYSA-N
XLogP3.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
CID 104831308
9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 104707464
[5-chloro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79893844
2,5-difluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)aniline
CID 79905124
9-(2,4-dimethylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79924175
4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzenesulfonamide
CID 79900572
[5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 79899567
[3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 107665408
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501
4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898978
9-(4-methylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79923057
4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline
CID 114340413

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline (CID 103482994) is 5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline is Nc1cc(Br)c(F)cc1OC1CCOC2(CCSC2)C1.
What is the InChIKey of 5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline?
The InChIKey is KCFVSOOHRZMNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2S/c15-10-5-12(17)13(6-11(10)16)19-9-1-3-18-14(7-9)2-4-20-8-14/h5-6,9H,1-4,7-8,17H2.
What are the key properties of 5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline?
5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline has a molecular weight of 362.26 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline is sourced from PubChem (CID 103482994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).