4-fluoro-3-(2-methylpropylsulfanyl)aniline

C10H14FNS — CID 129095944

IUPAC4-fluoro-3-(2-methylpropylsulfanyl)aniline
SMILESCC(C)CSc1cc(N)ccc1F
InChIInChI=1S/C10H14FNS/c1-7(2)6-13-10-5-8(12)3-4-9(10)11/h3-5,7H,6,12H2,1-2H3
InChIKeyRAGRKLYZAHIBQH-UHFFFAOYSA-N
MW199.29 g/mol
LogP3.16
Rot. Bonds3

About 4-fluoro-3-(2-methylpropylsulfanyl)aniline

4-fluoro-3-(2-methylpropylsulfanyl)aniline (PubChem CID 129095944) has the molecular formula C10H14FNS and a molecular weight of 199.29 g/mol. Its IUPAC name is 4-fluoro-3-(2-methylpropylsulfanyl)aniline.

Molecular Properties

Compound Name4-fluoro-3-(2-methylpropylsulfanyl)aniline
PubChem CID129095944
Molecular FormulaC10H14FNS
Molecular Weight199.29 g/mol
Exact Mass199.08
IUPAC Name4-fluoro-3-(2-methylpropylsulfanyl)aniline
SMILESCC(C)CSc1cc(N)ccc1F
InChIInChI=1S/C10H14FNS/c1-7(2)6-13-10-5-8(12)3-4-9(10)11/h3-5,7H,6,12H2,1-2H3
InChIKeyRAGRKLYZAHIBQH-UHFFFAOYSA-N
XLogP3.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 53.16
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 4-fluoro-3-(2-methylpropylsulfanyl)aniline?
The IUPAC name of 4-fluoro-3-(2-methylpropylsulfanyl)aniline (CID 129095944) is 4-fluoro-3-(2-methylpropylsulfanyl)aniline.
What is the SMILES notation for 4-fluoro-3-(2-methylpropylsulfanyl)aniline?
The canonical SMILES for 4-fluoro-3-(2-methylpropylsulfanyl)aniline is CC(C)CSc1cc(N)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methylpropylsulfanyl)aniline?
The InChIKey is RAGRKLYZAHIBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNS/c1-7(2)6-13-10-5-8(12)3-4-9(10)11/h3-5,7H,6,12H2,1-2H3.
What are the key properties of 4-fluoro-3-(2-methylpropylsulfanyl)aniline?
4-fluoro-3-(2-methylpropylsulfanyl)aniline has a molecular weight of 199.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methylpropylsulfanyl)aniline is sourced from PubChem (CID 129095944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).