5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline

C14H20FNO2S — CID 106493994

IUPAC5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(SCC2CCCO2)c(N)cc1F
InChIInChI=1S/C14H20FNO2S/c1-9(2)18-13-7-14(12(16)6-11(13)15)19-8-10-4-3-5-17-10/h6-7,9-10H,3-5,8,16H2,1-2H3
InChIKeyQJPUKFVYTYYQCR-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.47
Rot. Bonds5

About 5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline

5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline (PubChem CID 106493994) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is 5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline
PubChem CID106493994
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(SCC2CCCO2)c(N)cc1F
InChIInChI=1S/C14H20FNO2S/c1-9(2)18-13-7-14(12(16)6-11(13)15)19-8-10-4-3-5-17-10/h6-7,9-10H,3-5,8,16H2,1-2H3
InChIKeyQJPUKFVYTYYQCR-UHFFFAOYSA-N
XLogP3.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.47
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

5-fluoro-2-methoxy-4-(oxolan-2-ylmethylsulfanyl)aniline
CID 107260230
(1R)-1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496639
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
CID 106494705
[4-methyl-2-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494989
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine
CID 106496521
7-amino-6-(oxolan-2-ylmethylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 106494007
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
CID 79533178
4-N-methyl-4-N-(oxolan-2-ylmethyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002804
[2-fluoro-6-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494963
4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 116736428
4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine
CID 106494052
4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 63598542

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline?
The IUPAC name of 5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline (CID 106493994) is 5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline.
What is the SMILES notation for 5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline?
The canonical SMILES for 5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline is CC(C)Oc1cc(SCC2CCCO2)c(N)cc1F.
What is the InChIKey of 5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline?
The InChIKey is QJPUKFVYTYYQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-9(2)18-13-7-14(12(16)6-11(13)15)19-8-10-4-3-5-17-10/h6-7,9-10H,3-5,8,16H2,1-2H3.
What are the key properties of 5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline?
5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline has a molecular weight of 285.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxolan-2-ylmethylsulfanyl)-4-propan-2-yloxyaniline is sourced from PubChem (CID 106493994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).