3-(fluoromethylsulfanyl)aniline

C7H8FNS — CID 70383205

IUPAC3-(fluoromethylsulfanyl)aniline
SMILESNc1cccc(SCF)c1
InChIInChI=1S/C7H8FNS/c8-5-10-7-3-1-2-6(9)4-7/h1-4H,5,9H2
InChIKeyKPEMAFQPZFZRAX-UHFFFAOYSA-N
MW157.21 g/mol
LogP2.29
Rot. Bonds2

About 3-(fluoromethylsulfanyl)aniline

3-(fluoromethylsulfanyl)aniline (PubChem CID 70383205) has the molecular formula C7H8FNS and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-(fluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-(fluoromethylsulfanyl)aniline
PubChem CID70383205
Molecular FormulaC7H8FNS
Molecular Weight157.21 g/mol
Exact Mass157.04
IUPAC Name3-(fluoromethylsulfanyl)aniline
SMILESNc1cccc(SCF)c1
InChIInChI=1S/C7H8FNS/c8-5-10-7-3-1-2-6(9)4-7/h1-4H,5,9H2
InChIKeyKPEMAFQPZFZRAX-UHFFFAOYSA-N
XLogP2.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethylsulfanyl)aniline?
The IUPAC name of 3-(fluoromethylsulfanyl)aniline (CID 70383205) is 3-(fluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-(fluoromethylsulfanyl)aniline?
The canonical SMILES for 3-(fluoromethylsulfanyl)aniline is Nc1cccc(SCF)c1.
What is the InChIKey of 3-(fluoromethylsulfanyl)aniline?
The InChIKey is KPEMAFQPZFZRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNS/c8-5-10-7-3-1-2-6(9)4-7/h1-4H,5,9H2.
What are the key properties of 3-(fluoromethylsulfanyl)aniline?
3-(fluoromethylsulfanyl)aniline has a molecular weight of 157.21 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethylsulfanyl)aniline is sourced from PubChem (CID 70383205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).