4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline

C13H10F3NS — CID 114930393

IUPAC4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2c(F)cccc2F)c(F)c1
InChIInChI=1S/C13H10F3NS/c14-10-2-1-3-11(15)9(10)7-18-13-5-4-8(17)6-12(13)16/h1-6H,7,17H2
InChIKeyKCSGRIOYFFPFPS-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.98
Rot. Bonds3

About 4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline

4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline (PubChem CID 114930393) has the molecular formula C13H10F3NS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
PubChem CID114930393
Molecular FormulaC13H10F3NS
Molecular Weight269.29 g/mol
Exact Mass269.05
IUPAC Name4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2c(F)cccc2F)c(F)c1
InChIInChI=1S/C13H10F3NS/c14-10-2-1-3-11(15)9(10)7-18-13-5-4-8(17)6-12(13)16/h1-6H,7,17H2
InChIKeyKCSGRIOYFFPFPS-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline
CID 63747345
3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
CID 43303490
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303504
3-fluoro-4-(methoxymethylsulfanyl)aniline
CID 65364452
3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 43509402
4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 112652436
3-fluoro-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)aniline
CID 43303777
3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 43303709
4-[(2,6-difluorophenyl)methoxy]-3-fluoroaniline
CID 114929926

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline (CID 114930393) is 4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline is Nc1ccc(SCc2c(F)cccc2F)c(F)c1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is KCSGRIOYFFPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NS/c14-10-2-1-3-11(15)9(10)7-18-13-5-4-8(17)6-12(13)16/h1-6H,7,17H2.
What are the key properties of 4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline?
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline has a molecular weight of 269.29 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 114930393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).