5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline

C13H11F2NS — CID 64767853

IUPAC5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
SMILESNc1cc(F)ccc1CSc1ccccc1F
InChIInChI=1S/C13H11F2NS/c14-10-6-5-9(12(16)7-10)8-17-13-4-2-1-3-11(13)15/h1-7H,8,16H2
InChIKeyKQCHFSUVGSJDNE-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.84
Rot. Bonds3

About 5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline

5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline (PubChem CID 64767853) has the molecular formula C13H11F2NS and a molecular weight of 251.30 g/mol. Its IUPAC name is 5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
PubChem CID64767853
Molecular FormulaC13H11F2NS
Molecular Weight251.30 g/mol
Exact Mass251.06
IUPAC Name5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
SMILESNc1cc(F)ccc1CSc1ccccc1F
InChIInChI=1S/C13H11F2NS/c14-10-6-5-9(12(16)7-10)8-17-13-4-2-1-3-11(13)15/h1-7H,8,16H2
InChIKeyKQCHFSUVGSJDNE-UHFFFAOYSA-N
XLogP3.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.84
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-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79147727
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline
CID 43304039
2-[(2-ethoxyphenyl)methylsulfanyl]-5-fluoroaniline
CID 43303935
1-(4-fluoro-2-methylphenyl)-3-(2-fluorophenyl)sulfanylpropan-2-amine
CID 114348029
1-[(2,3-difluorophenyl)methylsulfanyl]-2,4-difluorobenzene
CID 52520219
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline
CID 62470374
2-[(2-bromophenyl)sulfanylmethyl]-5-chloroaniline
CID 62102418
2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline
CID 64770015
7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43518985
[5-fluoro-2-[(2-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 55173090

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline?
The IUPAC name of 5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline (CID 64767853) is 5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline?
The canonical SMILES for 5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline is Nc1cc(F)ccc1CSc1ccccc1F.
What is the InChIKey of 5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline?
The InChIKey is KQCHFSUVGSJDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NS/c14-10-6-5-9(12(16)7-10)8-17-13-4-2-1-3-11(13)15/h1-7H,8,16H2.
What are the key properties of 5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline?
5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline has a molecular weight of 251.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 64767853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).