2-fluoro-3-(phenylsulfanylmethyl)aniline

C13H12FNS — CID 107349748

IUPAC2-fluoro-3-(phenylsulfanylmethyl)aniline
SMILESNc1cccc(CSc2ccccc2)c1F
InChIInChI=1S/C13H12FNS/c14-13-10(5-4-8-12(13)15)9-16-11-6-2-1-3-7-11/h1-8H,9,15H2
InChIKeyNPSMNRYLEKTZNZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.70
Rot. Bonds3

About 2-fluoro-3-(phenylsulfanylmethyl)aniline

2-fluoro-3-(phenylsulfanylmethyl)aniline (PubChem CID 107349748) has the molecular formula C13H12FNS and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-fluoro-3-(phenylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-3-(phenylsulfanylmethyl)aniline
PubChem CID107349748
Molecular FormulaC13H12FNS
Molecular Weight233.31 g/mol
Exact Mass233.07
IUPAC Name2-fluoro-3-(phenylsulfanylmethyl)aniline
SMILESNc1cccc(CSc2ccccc2)c1F
InChIInChI=1S/C13H12FNS/c14-13-10(5-4-8-12(13)15)9-16-11-6-2-1-3-7-11/h1-8H,9,15H2
InChIKeyNPSMNRYLEKTZNZ-UHFFFAOYSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.70
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-(pyridin-4-ylsulfanylmethyl)aniline
CID 107349838
3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline
CID 107349747
2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
CID 107349773
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771
[3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118860
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
2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline
CID 114048830
3-(cyclopentylsulfanylmethyl)-2-fluoroaniline
CID 107349821
[2-fluoro-3-[(3-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 107118906
3-(cyclohexylsulfanylmethyl)-2-fluoroaniline
CID 107349798
3-(phenylsulfanylmethyl)pyridin-4-amine
CID 105470275

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(phenylsulfanylmethyl)aniline?
The IUPAC name of 2-fluoro-3-(phenylsulfanylmethyl)aniline (CID 107349748) is 2-fluoro-3-(phenylsulfanylmethyl)aniline.
What is the SMILES notation for 2-fluoro-3-(phenylsulfanylmethyl)aniline?
The canonical SMILES for 2-fluoro-3-(phenylsulfanylmethyl)aniline is Nc1cccc(CSc2ccccc2)c1F.
What is the InChIKey of 2-fluoro-3-(phenylsulfanylmethyl)aniline?
The InChIKey is NPSMNRYLEKTZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNS/c14-13-10(5-4-8-12(13)15)9-16-11-6-2-1-3-7-11/h1-8H,9,15H2.
What are the key properties of 2-fluoro-3-(phenylsulfanylmethyl)aniline?
2-fluoro-3-(phenylsulfanylmethyl)aniline has a molecular weight of 233.31 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(phenylsulfanylmethyl)aniline is sourced from PubChem (CID 107349748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).