2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline

C16H18FNOS — CID 81191175

IUPAC2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
SMILESCC(C)c1ccc(CS(=O)c2ccc(N)c(F)c2)cc1
InChIInChI=1S/C16H18FNOS/c1-11(2)13-5-3-12(4-6-13)10-20(19)14-7-8-16(18)15(17)9-14/h3-9,11H,10,18H2,1-2H3
InChIKeySEKLANXWODYHQU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.84
Rot. Bonds4

About 2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline

2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline (PubChem CID 81191175) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
PubChem CID81191175
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
SMILESCC(C)c1ccc(CS(=O)c2ccc(N)c(F)c2)cc1
InChIInChI=1S/C16H18FNOS/c1-11(2)13-5-3-12(4-6-13)10-20(19)14-7-8-16(18)15(17)9-14/h3-9,11H,10,18H2,1-2H3
InChIKeySEKLANXWODYHQU-UHFFFAOYSA-N
XLogP3.84
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
The IUPAC name of 2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline (CID 81191175) is 2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
The canonical SMILES for 2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline is CC(C)c1ccc(CS(=O)c2ccc(N)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
The InChIKey is SEKLANXWODYHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-11(2)13-5-3-12(4-6-13)10-20(19)14-7-8-16(18)15(17)9-14/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline?
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline has a molecular weight of 291.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81191175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).