3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline

C13H11ClFNS — CID 107349747

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline
SMILESNc1cccc(CSc2ccc(Cl)cc2)c1F
InChIInChI=1S/C13H11ClFNS/c14-10-4-6-11(7-5-10)17-8-9-2-1-3-12(16)13(9)15/h1-7H,8,16H2
InChIKeyGLJPERQBKMNRGG-UHFFFAOYSA-N
MW267.76 g/mol
LogP4.35
Rot. Bonds3

About 3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline

3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline (PubChem CID 107349747) has the molecular formula C13H11ClFNS and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline
PubChem CID107349747
Molecular FormulaC13H11ClFNS
Molecular Weight267.76 g/mol
Exact Mass267.03
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline
SMILESNc1cccc(CSc2ccc(Cl)cc2)c1F
InChIInChI=1S/C13H11ClFNS/c14-10-4-6-11(7-5-10)17-8-9-2-1-3-12(16)13(9)15/h1-7H,8,16H2
InChIKeyGLJPERQBKMNRGG-UHFFFAOYSA-N
XLogP4.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 54.35
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-3-(phenylsulfanylmethyl)aniline
CID 107349748
2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline
CID 107349838
[3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118860
1-chloro-4-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]sulfanylbenzene
CID 2765524
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline
CID 107347290
2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
CID 107349773
[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114859715
[2-fluoro-3-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 107118884
[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118876
2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748794
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 107349767
3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline
CID 112652428

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline (CID 107349747) is 3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline is Nc1cccc(CSc2ccc(Cl)cc2)c1F.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline?
The InChIKey is GLJPERQBKMNRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNS/c14-10-4-6-11(7-5-10)17-8-9-2-1-3-12(16)13(9)15/h1-7H,8,16H2.
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline?
3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline has a molecular weight of 267.76 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline is sourced from PubChem (CID 107349747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).