2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline

C14H13F2NS — CID 55085738

IUPAC2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline
SMILESCc1ccc(Sc2c(N)ccc(F)c2F)c(C)c1
InChIInChI=1S/C14H13F2NS/c1-8-3-6-12(9(2)7-8)18-14-11(17)5-4-10(15)13(14)16/h3-7H,17H2,1-2H3
InChIKeyHVIGOZCNMXVNBD-UHFFFAOYSA-N
MW265.33 g/mol
LogP4.32
Rot. Bonds2

About 2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline

2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline (PubChem CID 55085738) has the molecular formula C14H13F2NS and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline
PubChem CID55085738
Molecular FormulaC14H13F2NS
Molecular Weight265.33 g/mol
Exact Mass265.07
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline
SMILESCc1ccc(Sc2c(N)ccc(F)c2F)c(C)c1
InChIInChI=1S/C14H13F2NS/c1-8-3-6-12(9(2)7-8)18-14-11(17)5-4-10(15)13(14)16/h3-7H,17H2,1-2H3
InChIKeyHVIGOZCNMXVNBD-UHFFFAOYSA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 54.32
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

1,4-bis[(2,4-dimethylphenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
CID 57385178
2-(2,4-dimethylphenyl)sulfanyl-4-fluoroaniline
CID 62378200
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3,4-difluoroaniline
CID 55085836
4-(2,4-dimethylphenyl)sulfanyl-2-methylaniline
CID 43436438
1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine
CID 63804561
3,4-difluoro-2-(2-methoxyphenyl)sulfanylaniline
CID 55085835
1-[2-(2,4-dimethylphenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 43103539
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
4-(2-fluoro-5-methylphenyl)-2-methylaniline
CID 61026096
2-fluoro-4-methylaniline;hydrochloride
CID 139976919
2,4-dimethyl-1-(2-methylphenyl)sulfanylbenzene
CID 18738941
[2-(2,4-dimethylphenyl)sulfanyl-3-methylphenyl]methanamine
CID 107111264

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline (CID 55085738) is 2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline is Cc1ccc(Sc2c(N)ccc(F)c2F)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline?
The InChIKey is HVIGOZCNMXVNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NS/c1-8-3-6-12(9(2)7-8)18-14-11(17)5-4-10(15)13(14)16/h3-7H,17H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline?
2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline has a molecular weight of 265.33 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-3,4-difluoroaniline is sourced from PubChem (CID 55085738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).