3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline

C13H10F3NS — CID 55229277

IUPAC3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline
SMILESNc1ccc(Sc2ccc(F)cc2)c(C(F)F)c1
InChIInChI=1S/C13H10F3NS/c14-8-1-4-10(5-2-8)18-12-6-3-9(17)7-11(12)13(15)16/h1-7,13H,17H2
InChIKeyAQVXXSBKIPTGIM-UHFFFAOYSA-N
MW269.29 g/mol
LogP4.50
Rot. Bonds3

About 3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline

3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline (PubChem CID 55229277) has the molecular formula C13H10F3NS and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline
PubChem CID55229277
Molecular FormulaC13H10F3NS
Molecular Weight269.29 g/mol
Exact Mass269.05
IUPAC Name3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline
SMILESNc1ccc(Sc2ccc(F)cc2)c(C(F)F)c1
InChIInChI=1S/C13H10F3NS/c14-8-1-4-10(5-2-8)18-12-6-3-9(17)7-11(12)13(15)16/h1-7,13H,17H2
InChIKeyAQVXXSBKIPTGIM-UHFFFAOYSA-N
XLogP4.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 54.50
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-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline
CID 63735346
1-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 43189308
3-(difluoromethyl)-4-pyrimidin-2-ylsulfanylaniline
CID 63734307
3-(difluoromethyl)-4-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779324
3-(difluoromethyl)-4-(2-methylphenyl)sulfanylaniline
CID 63735518
4-(4-amino-2-fluorophenyl)sulfanylphenol
CID 91879702
1-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]ethanamine
CID 43345405
4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline
CID 114790191
4-(4-aminophenyl)sulfanylaniline
CID 8765
3-fluoro-5-(4-fluorophenyl)sulfanylaniline
CID 60876908
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785615
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63734138

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline?
The IUPAC name of 3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline (CID 55229277) is 3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline?
The canonical SMILES for 3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline is Nc1ccc(Sc2ccc(F)cc2)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline?
The InChIKey is AQVXXSBKIPTGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NS/c14-8-1-4-10(5-2-8)18-12-6-3-9(17)7-11(12)13(15)16/h1-7,13H,17H2.
What are the key properties of 3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline?
3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline has a molecular weight of 269.29 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(4-fluorophenyl)sulfanylaniline is sourced from PubChem (CID 55229277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).