3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline

C16H18FNS — CID 63539046

IUPAC3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline
SMILESCC(C)(C)c1ccc(Sc2cc(N)cc(F)c2)cc1
InChIInChI=1S/C16H18FNS/c1-16(2,3)11-4-6-14(7-5-11)19-15-9-12(17)8-13(18)10-15/h4-10H,18H2,1-3H3
InChIKeyRANIDXNJVGBKSL-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.86
Rot. Bonds2

About 3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline

3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline (PubChem CID 63539046) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline
PubChem CID63539046
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline
SMILESCC(C)(C)c1ccc(Sc2cc(N)cc(F)c2)cc1
InChIInChI=1S/C16H18FNS/c1-16(2,3)11-4-6-14(7-5-11)19-15-9-12(17)8-13(18)10-15/h4-10H,18H2,1-3H3
InChIKeyRANIDXNJVGBKSL-UHFFFAOYSA-N
XLogP4.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.86
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-fluoro-5-(4-fluorophenyl)sulfanylaniline
CID 60876908
1-bromo-3-(4-tert-butylphenyl)sulfanyl-5-fluorobenzene
CID 19764827
3-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 134159182
5-(4-methylphenyl)sulfanylbenzene-1,3-diamine
CID 139969677
2-(3-amino-5-fluorophenyl)sulfanylpyrimidine-4,6-diamine
CID 61297881
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
CID 19764811
3-fluoro-5-(2-methoxyphenyl)sulfanylaniline
CID 61298176
4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol
CID 79355899
1-(4-bromophenyl)sulfanyl-3,5-difluorobenzene
CID 86694942
3-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-3-methoxy-2-methyloxolane
CID 19764785
4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol
CID 19764774
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline (CID 63539046) is 3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline is CC(C)(C)c1ccc(Sc2cc(N)cc(F)c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline?
The InChIKey is RANIDXNJVGBKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNS/c1-16(2,3)11-4-6-14(7-5-11)19-15-9-12(17)8-13(18)10-15/h4-10H,18H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline?
3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline has a molecular weight of 275.39 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline is sourced from PubChem (CID 63539046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).