2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline

C17H20FNO2S — CID 84595167

IUPAC2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ccc(S(C)=O)cc2)c(F)c1
InChIInChI=1S/C17H20FNO2S/c1-12(2)21-14-6-9-17(16(18)10-14)19-11-13-4-7-15(8-5-13)22(3)20/h4-10,12,19H,11H2,1-3H3
InChIKeyHIBDRDSGUBZRDP-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.96
Rot. Bonds6

About 2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline

2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline (PubChem CID 84595167) has the molecular formula C17H20FNO2S and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline
PubChem CID84595167
Molecular FormulaC17H20FNO2S
Molecular Weight321.42 g/mol
Exact Mass321.12
IUPAC Name2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ccc(S(C)=O)cc2)c(F)c1
InChIInChI=1S/C17H20FNO2S/c1-12(2)21-14-6-9-17(16(18)10-14)19-11-13-4-7-15(8-5-13)22(3)20/h4-10,12,19H,11H2,1-3H3
InChIKeyHIBDRDSGUBZRDP-UHFFFAOYSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine
CID 71858013
2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline
CID 97249625
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxyaniline
CID 82539246
4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline
CID 97031637
2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline
CID 86781541
5-(difluoromethoxy)-N-[(4-methylsulfinylphenyl)methyl]pyridin-2-amine
CID 84593683
4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 43226476
2-amino-N-(2-fluoro-4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 119308646
2-amino-N-(2-fluoro-4-propan-2-yloxyphenyl)-2-methylpentanamide
CID 119757908
1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636081
(2S)-2-amino-N-(2-fluoro-4-propan-2-yloxyphenyl)propanamide
CID 119308643
5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 102853216

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of 2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline (CID 84595167) is 2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NCc2ccc(S(C)=O)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is HIBDRDSGUBZRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2S/c1-12(2)21-14-6-9-17(16(18)10-14)19-11-13-4-7-15(8-5-13)22(3)20/h4-10,12,19H,11H2,1-3H3.
What are the key properties of 2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline?
2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 321.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 84595167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).