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

C14H13F2NOS — CID 61286587

IUPAC3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline
SMILESCc1c(N)cccc1CS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NOS/c1-9-10(3-2-4-14(9)17)8-19(18)11-5-6-12(15)13(16)7-11/h2-7H,8,17H2,1H3
InChIKeyVYCOPCQUBHHWKG-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.16
Rot. Bonds3

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

3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline (PubChem CID 61286587) has the molecular formula C14H13F2NOS and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline
PubChem CID61286587
Molecular FormulaC14H13F2NOS
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline
SMILESCc1c(N)cccc1CS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NOS/c1-9-10(3-2-4-14(9)17)8-19(18)11-5-6-12(15)13(16)7-11/h2-7H,8,17H2,1H3
InChIKeyVYCOPCQUBHHWKG-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

3-[(3-chlorophenyl)sulfinylmethyl]-2-methylaniline
CID 55101372
2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 63237919
2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 107350479
4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 82935438
4-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 103051912
2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline
CID 61289028
[3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine
CID 107120141
2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034
2-bromo-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 114048900
1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 116604431
2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline
CID 81202529
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline?
The IUPAC name of 3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline (CID 61286587) is 3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline.
What is the SMILES notation for 3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline?
The canonical SMILES for 3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline is Cc1c(N)cccc1CS(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline?
The InChIKey is VYCOPCQUBHHWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NOS/c1-9-10(3-2-4-14(9)17)8-19(18)11-5-6-12(15)13(16)7-11/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline?
3-[(3,4-difluorophenyl)sulfinylmethyl]-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 3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline is sourced from PubChem (CID 61286587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).