2-fluoro-4-(3-phenoxypropylsulfinyl)aniline

C15H16FNO2S — CID 81191334

IUPAC2-fluoro-4-(3-phenoxypropylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCOc2ccccc2)cc1F
InChIInChI=1S/C15H16FNO2S/c16-14-11-13(7-8-15(14)17)20(18)10-4-9-19-12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10,17H2
InChIKeyJFERNCDBTQRDDF-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.98
Rot. Bonds6

About 2-fluoro-4-(3-phenoxypropylsulfinyl)aniline

2-fluoro-4-(3-phenoxypropylsulfinyl)aniline (PubChem CID 81191334) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-fluoro-4-(3-phenoxypropylsulfinyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(3-phenoxypropylsulfinyl)aniline
PubChem CID81191334
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name2-fluoro-4-(3-phenoxypropylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCOc2ccccc2)cc1F
InChIInChI=1S/C15H16FNO2S/c16-14-11-13(7-8-15(14)17)20(18)10-4-9-19-12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10,17H2
InChIKeyJFERNCDBTQRDDF-UHFFFAOYSA-N
XLogP2.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-(4-methoxyphenoxy)ethylsulfinyl]aniline
CID 81192299
2-fluoro-4-(4-phenylbutylsulfinyl)aniline
CID 114335094
2-fluoro-4-pentylsulfinylaniline
CID 81190922
[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine
CID 81333382
2-(3-phenoxypropylsulfinyl)pyridin-3-amine
CID 62937847
2-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81191169
2-fluoro-4-(methoxymethylsulfinyl)aniline
CID 81191003
3-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036
2,5-difluoro-4-(3-phenoxypropoxy)aniline
CID 63599001
3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile
CID 64691482
3-(4-amino-3-fluorophenyl)sulfinyl-N,N-dimethylpropanamide
CID 81190997
1-methyl-4-[(S)-2-phenoxyethylsulfinyl]benzene
CID 40513050

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-phenoxypropylsulfinyl)aniline?
The IUPAC name of 2-fluoro-4-(3-phenoxypropylsulfinyl)aniline (CID 81191334) is 2-fluoro-4-(3-phenoxypropylsulfinyl)aniline.
What is the SMILES notation for 2-fluoro-4-(3-phenoxypropylsulfinyl)aniline?
The canonical SMILES for 2-fluoro-4-(3-phenoxypropylsulfinyl)aniline is Nc1ccc(S(=O)CCCOc2ccccc2)cc1F.
What is the InChIKey of 2-fluoro-4-(3-phenoxypropylsulfinyl)aniline?
The InChIKey is JFERNCDBTQRDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c16-14-11-13(7-8-15(14)17)20(18)10-4-9-19-12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10,17H2.
What are the key properties of 2-fluoro-4-(3-phenoxypropylsulfinyl)aniline?
2-fluoro-4-(3-phenoxypropylsulfinyl)aniline has a molecular weight of 293.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-phenoxypropylsulfinyl)aniline is sourced from PubChem (CID 81191334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).