4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline

C12H18FNS — CID 79140918

IUPAC4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline
SMILESCC(C)(C)CCSc1ccc(N)c(F)c1
InChIInChI=1S/C12H18FNS/c1-12(2,3)6-7-15-9-4-5-11(14)10(13)8-9/h4-5,8H,6-7,14H2,1-3H3
InChIKeyGUPHCLOMNZVVKE-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.94
Rot. Bonds3

About 4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline

4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline (PubChem CID 79140918) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline
PubChem CID79140918
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline
SMILESCC(C)(C)CCSc1ccc(N)c(F)c1
InChIInChI=1S/C12H18FNS/c1-12(2,3)6-7-15-9-4-5-11(14)10(13)8-9/h4-5,8H,6-7,14H2,1-3H3
InChIKeyGUPHCLOMNZVVKE-UHFFFAOYSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.94
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-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79141658
2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79141366
2-fluoro-4-(2-methylpropylsulfanyl)aniline
CID 79140638
4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline
CID 107392103
4-(2-aminopropylsulfanyl)-2-fluoroaniline
CID 102689536
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
2-amino-4-(3,4-difluorophenyl)sulfanyl-2-methylbutan-1-ol
CID 64821944
4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176383
2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79140937
2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79141898
4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline
CID 79130161
2-fluoro-4-(methyldisulfanyl)aniline
CID 18377625

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline?
The IUPAC name of 4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline (CID 79140918) is 4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline.
What is the SMILES notation for 4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline?
The canonical SMILES for 4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline is CC(C)(C)CCSc1ccc(N)c(F)c1.
What is the InChIKey of 4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline?
The InChIKey is GUPHCLOMNZVVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-12(2,3)6-7-15-9-4-5-11(14)10(13)8-9/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline?
4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline has a molecular weight of 227.35 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline is sourced from PubChem (CID 79140918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).