3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline

C12H16FNO3S — CID 81183286

IUPAC3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline
SMILESNc1cc(F)cc(S(=O)(=O)CC2CCOCC2)c1
InChIInChI=1S/C12H16FNO3S/c13-10-5-11(14)7-12(6-10)18(15,16)8-9-1-3-17-4-2-9/h5-7,9H,1-4,8,14H2
InChIKeyJTRNKFDCEVPZEC-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.61
Rot. Bonds3

About 3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline

3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline (PubChem CID 81183286) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline
PubChem CID81183286
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline
SMILESNc1cc(F)cc(S(=O)(=O)CC2CCOCC2)c1
InChIInChI=1S/C12H16FNO3S/c13-10-5-11(14)7-12(6-10)18(15,16)8-9-1-3-17-4-2-9/h5-7,9H,1-4,8,14H2
InChIKeyJTRNKFDCEVPZEC-UHFFFAOYSA-N
XLogP1.61
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.61
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

4-[(3-bromophenyl)sulfonylmethyl]oxane
CID 138986033
N-(3-amino-5-fluorophenyl)-1-cyclopropylmethanesulfonamide
CID 107334203
3-fluoro-5-(methoxymethylsulfonyl)aniline
CID 81183461
4-[(4-nitrophenyl)sulfonylmethyl]oxane
CID 137476905
3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline
CID 81184049
3-cycloheptylsulfonyl-5-fluoroaniline
CID 82934539
5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline
CID 81175716
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane
CID 139746766
[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]methanamine;hydrochloride
CID 166176148
4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane
CID 159028930
N-(2-amino-4,6-difluorophenyl)oxane-4-sulfonamide
CID 81313587
5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 80645574

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline?
The IUPAC name of 3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline (CID 81183286) is 3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline?
The canonical SMILES for 3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline is Nc1cc(F)cc(S(=O)(=O)CC2CCOCC2)c1.
What is the InChIKey of 3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline?
The InChIKey is JTRNKFDCEVPZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c13-10-5-11(14)7-12(6-10)18(15,16)8-9-1-3-17-4-2-9/h5-7,9H,1-4,8,14H2.
What are the key properties of 3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline?
3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline has a molecular weight of 273.33 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(oxan-4-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81183286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).