4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline

C12H17F2NOS — CID 114271242

IUPAC4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline
SMILESCC(C)(C)SCCOc1cc(F)c(N)cc1F
InChIInChI=1S/C12H17F2NOS/c1-12(2,3)17-5-4-16-11-7-8(13)10(15)6-9(11)14/h6-7H,4-5,15H2,1-3H3
InChIKeySPDLENRGSKRHIN-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.46
Rot. Bonds4

About 4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline

4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline (PubChem CID 114271242) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline.

Molecular Properties

Compound Name4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline
PubChem CID114271242
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline
SMILESCC(C)(C)SCCOc1cc(F)c(N)cc1F
InChIInChI=1S/C12H17F2NOS/c1-12(2,3)17-5-4-16-11-7-8(13)10(15)6-9(11)14/h6-7H,4-5,15H2,1-3H3
InChIKeySPDLENRGSKRHIN-UHFFFAOYSA-N
XLogP3.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ethoxyaniline
CID 9076
4-Hexyloxyaniline
CID 38360
4-Butyloxyaniline
CID 20352
Benzenamine, 4-propoxy-
CID 78221
Benzenamine, 4-ethoxy-, hydrochloride (1:1)
CID 69478
Benzenamine, 4-(pentyloxy)-
CID 94500
Benzenamine, 4-(octyloxy)-
CID 123490
4-(3-Methylbutoxy)benzenamine
CID 21262
4-(2,2,2-Trifluoroethoxy)aniline
CID 2777119
4-Isopropoxyaniline
CID 82112
p-Heptyloxyaniline
CID 142391
4-n-Nonyloxyaniline
CID 142698

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline?
The IUPAC name of 4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline (CID 114271242) is 4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline.
What is the SMILES notation for 4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline?
The canonical SMILES for 4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline is CC(C)(C)SCCOc1cc(F)c(N)cc1F.
What is the InChIKey of 4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline?
The InChIKey is SPDLENRGSKRHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-12(2,3)17-5-4-16-11-7-8(13)10(15)6-9(11)14/h6-7H,4-5,15H2,1-3H3.
What are the key properties of 4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline?
4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline has a molecular weight of 261.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline is sourced from PubChem (CID 114271242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).