5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline

C14H12F3NS — CID 107593629

IUPAC5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(-c2ccc(SC(F)F)cc2)cc1N
InChIInChI=1S/C14H12F3NS/c1-8-6-12(15)11(7-13(8)18)9-2-4-10(5-3-9)19-14(16)17/h2-7,14H,18H2,1H3
InChIKeyDQHCETYKLYIZIE-UHFFFAOYSA-N
MW283.32 g/mol
LogP4.70
Rot. Bonds3

About 5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline

5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline (PubChem CID 107593629) has the molecular formula C14H12F3NS and a molecular weight of 283.32 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline
PubChem CID107593629
Molecular FormulaC14H12F3NS
Molecular Weight283.32 g/mol
Exact Mass283.06
IUPAC Name5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(-c2ccc(SC(F)F)cc2)cc1N
InChIInChI=1S/C14H12F3NS/c1-8-6-12(15)11(7-13(8)18)9-2-4-10(5-3-9)19-14(16)17/h2-7,14H,18H2,1H3
InChIKeyDQHCETYKLYIZIE-UHFFFAOYSA-N
XLogP4.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 54.70
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 5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline?
The IUPAC name of 5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline (CID 107593629) is 5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline.
What is the SMILES notation for 5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline?
The canonical SMILES for 5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline is Cc1cc(F)c(-c2ccc(SC(F)F)cc2)cc1N.
What is the InChIKey of 5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline?
The InChIKey is DQHCETYKLYIZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NS/c1-8-6-12(15)11(7-13(8)18)9-2-4-10(5-3-9)19-14(16)17/h2-7,14H,18H2,1H3.
What are the key properties of 5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline?
5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline has a molecular weight of 283.32 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfanyl)phenyl]-4-fluoro-2-methylaniline is sourced from PubChem (CID 107593629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).