3-(2-fluoro-2-methylpropyl)sulfanylaniline

C10H14FNS — CID 84669013

IUPAC3-(2-fluoro-2-methylpropyl)sulfanylaniline
SMILESCC(C)(F)CSc1cccc(N)c1
InChIInChI=1S/C10H14FNS/c1-10(2,11)7-13-9-5-3-4-8(12)6-9/h3-6H,7,12H2,1-2H3
InChIKeyQXIOQCOBRHTKNT-UHFFFAOYSA-N
MW199.29 g/mol
LogP3.11
Rot. Bonds3

About 3-(2-fluoro-2-methylpropyl)sulfanylaniline

3-(2-fluoro-2-methylpropyl)sulfanylaniline (PubChem CID 84669013) has the molecular formula C10H14FNS and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-(2-fluoro-2-methylpropyl)sulfanylaniline.

Molecular Properties

Compound Name3-(2-fluoro-2-methylpropyl)sulfanylaniline
PubChem CID84669013
Molecular FormulaC10H14FNS
Molecular Weight199.29 g/mol
Exact Mass199.08
IUPAC Name3-(2-fluoro-2-methylpropyl)sulfanylaniline
SMILESCC(C)(F)CSc1cccc(N)c1
InChIInChI=1S/C10H14FNS/c1-10(2,11)7-13-9-5-3-4-8(12)6-9/h3-6H,7,12H2,1-2H3
InChIKeyQXIOQCOBRHTKNT-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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

3-(3,3-difluorobutylsulfanyl)aniline
CID 84683028
1-(3-aminophenyl)sulfanyl-2-phenylpropan-2-ol
CID 79134142
3-(3-aminophenyl)sulfanyl-2,2-dimethylpropanehydrazide
CID 79631100
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
3-but-2-ynylsulfanylaniline
CID 79133691
[3-(2,2-difluoropropylsulfanyl)phenyl]methanamine
CID 84683032
3-[(3-aminophenyl)disulfanyl]aniline
CID 11172703
2-(3-aminophenyl)sulfanylacetamide
CID 19300065
3-(1-phenylethylsulfanyl)aniline
CID 23120267
3-(2-fluoro-2-methylpropoxy)aniline
CID 84659068
[3-(3-fluoro-3-methylbutyl)sulfanylphenyl]methanamine
CID 84691373
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 79134485

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-2-methylpropyl)sulfanylaniline?
The IUPAC name of 3-(2-fluoro-2-methylpropyl)sulfanylaniline (CID 84669013) is 3-(2-fluoro-2-methylpropyl)sulfanylaniline.
What is the SMILES notation for 3-(2-fluoro-2-methylpropyl)sulfanylaniline?
The canonical SMILES for 3-(2-fluoro-2-methylpropyl)sulfanylaniline is CC(C)(F)CSc1cccc(N)c1.
What is the InChIKey of 3-(2-fluoro-2-methylpropyl)sulfanylaniline?
The InChIKey is QXIOQCOBRHTKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNS/c1-10(2,11)7-13-9-5-3-4-8(12)6-9/h3-6H,7,12H2,1-2H3.
What are the key properties of 3-(2-fluoro-2-methylpropyl)sulfanylaniline?
3-(2-fluoro-2-methylpropyl)sulfanylaniline has a molecular weight of 199.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-2-methylpropyl)sulfanylaniline is sourced from PubChem (CID 84669013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).