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

C13H10F3NS — CID 82918266

IUPAC4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C13H10F3NS/c14-10-3-1-8(5-11(10)15)7-18-9-2-4-13(17)12(16)6-9/h1-6H,7,17H2
InChIKeyZZLORSWUENDQNO-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.98
Rot. Bonds3

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

4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline (PubChem CID 82918266) has the molecular formula C13H10F3NS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline
PubChem CID82918266
Molecular FormulaC13H10F3NS
Molecular Weight269.29 g/mol
Exact Mass269.05
IUPAC Name4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C13H10F3NS/c14-10-3-1-8(5-11(10)15)7-18-9-2-4-13(17)12(16)6-9/h1-6H,7,17H2
InChIKeyZZLORSWUENDQNO-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

2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79129345
1,2-difluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657909
1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene
CID 91655670
2-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
CID 79140828
2-fluoro-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
CID 102881469
4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
CID 104798047
2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353
4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile
CID 43236041
4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde
CID 113384650
6-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8926530
2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79141898
2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79140937

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline?
The IUPAC name of 4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline (CID 82918266) is 4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline is Nc1ccc(SCc2ccc(F)c(F)c2)cc1F.
What is the InChIKey of 4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline?
The InChIKey is ZZLORSWUENDQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NS/c14-10-3-1-8(5-11(10)15)7-18-9-2-4-13(17)12(16)6-9/h1-6H,7,17H2.
What are the key properties of 4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline?
4-[(3,4-difluorophenyl)methylsulfanyl]-2-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-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 82918266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).