4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine

C15H15F4NS — CID 172514368

IUPAC4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine
SMILESCC(C)(C)c1cc(N)cc2ccc(F)c(SC(F)(F)F)c12
InChIInChI=1S/C15H15F4NS/c1-14(2,3)10-7-9(20)6-8-4-5-11(16)13(12(8)10)21-15(17,18)19/h4-7H,20H2,1-3H3
InChIKeyQMTGDVKUVIXMKL-UHFFFAOYSA-N
MW317.35 g/mol
LogP5.47
Rot. Bonds1

About 4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine

4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine (PubChem CID 172514368) has the molecular formula C15H15F4NS and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine.

Molecular Properties

Compound Name4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine
PubChem CID172514368
Molecular FormulaC15H15F4NS
Molecular Weight317.35 g/mol
Exact Mass317.09
IUPAC Name4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine
SMILESCC(C)(C)c1cc(N)cc2ccc(F)c(SC(F)(F)F)c12
InChIInChI=1S/C15H15F4NS/c1-14(2,3)10-7-9(20)6-8-4-5-11(16)13(12(8)10)21-15(17,18)19/h4-7H,20H2,1-3H3
InChIKeyQMTGDVKUVIXMKL-UHFFFAOYSA-N
XLogP5.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.35
LogP ≤ 55.47
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

4-tert-butyl-5,6,7-trifluoronaphthalen-2-amine
CID 172514436
4-tert-butyl-5-ethyl-6-fluoronaphthalen-2-ol
CID 169009475
ethane;5-ethyl-6-fluoro-4-methylnaphthalen-2-amine
CID 170624117
4-tert-butyl-5-cyclopropyl-6-fluoronaphthalen-2-ol
CID 170107153
5-[chloro(difluoro)methoxy]-4-ethyl-6-fluoronaphthalen-2-amine;ethane
CID 178101467
4-tert-butyl-5-ethenyl-6-fluoroquinolin-2-amine
CID 176776734
2-tert-butyl-4-chloro-1-fluorobenzene
CID 58745497
1-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)benzene
CID 118824763
1-tert-butyl-2-(trifluoromethylsulfanyl)benzene
CID 58989932
3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline
CID 118818035
1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene
CID 131143639
8-tert-butyl-1-chloro-2-fluoronaphthalene
CID 155794339

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine?
The IUPAC name of 4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine (CID 172514368) is 4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine.
What is the SMILES notation for 4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine?
The canonical SMILES for 4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine is CC(C)(C)c1cc(N)cc2ccc(F)c(SC(F)(F)F)c12.
What is the InChIKey of 4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine?
The InChIKey is QMTGDVKUVIXMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NS/c1-14(2,3)10-7-9(20)6-8-4-5-11(16)13(12(8)10)21-15(17,18)19/h4-7H,20H2,1-3H3.
What are the key properties of 4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine?
4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine has a molecular weight of 317.35 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-fluoro-5-(trifluoromethylsulfanyl)naphthalen-2-amine is sourced from PubChem (CID 172514368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).