4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline

C14H13F2NOS — CID 82935438

IUPAC4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1cc(S(=O)Cc2ccc(F)c(F)c2)ccc1N
InChIInChI=1S/C14H13F2NOS/c1-9-6-11(3-5-14(9)17)19(18)8-10-2-4-12(15)13(16)7-10/h2-7H,8,17H2,1H3
InChIKeyWRYSNPNNXVULCJ-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.16
Rot. Bonds3

About 4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline

4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline (PubChem CID 82935438) has the molecular formula C14H13F2NOS and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
PubChem CID82935438
Molecular FormulaC14H13F2NOS
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1cc(S(=O)Cc2ccc(F)c(F)c2)ccc1N
InChIInChI=1S/C14H13F2NOS/c1-9-6-11(3-5-14(9)17)19(18)8-10-2-4-12(15)13(16)7-10/h2-7H,8,17H2,1H3
InChIKeyWRYSNPNNXVULCJ-UHFFFAOYSA-N
XLogP3.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 103051912
2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline
CID 61289028
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 81182402
2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81181742
5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107889584
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline
CID 61286587
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
[4-[(3,4-dimethylphenyl)sulfinylmethyl]-3-fluorophenyl]methanamine
CID 81328710
2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909576
4-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylaniline
CID 81181493

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline (CID 82935438) is 4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline is Cc1cc(S(=O)Cc2ccc(F)c(F)c2)ccc1N.
What is the InChIKey of 4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline?
The InChIKey is WRYSNPNNXVULCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NOS/c1-9-6-11(3-5-14(9)17)19(18)8-10-2-4-12(15)13(16)7-10/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline?
4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline has a molecular weight of 281.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 82935438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).