6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine

C16H13F4NS — CID 91587113

IUPAC6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine
SMILESCC1(C)c2ccc(F)cc2Sc2cc(N)c(C(F)(F)F)cc21
InChIInChI=1S/C16H13F4NS/c1-15(2)9-4-3-8(17)5-13(9)22-14-7-12(21)10(6-11(14)15)16(18,19)20/h3-7H,21H2,1-2H3
InChIKeySWHJAEJBSAMXGY-UHFFFAOYSA-N
MW327.35 g/mol
LogP5.22
Rot. Bonds

About 6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine

6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine (PubChem CID 91587113) has the molecular formula C16H13F4NS and a molecular weight of 327.35 g/mol. Its IUPAC name is 6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine.

Molecular Properties

Compound Name6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine
PubChem CID91587113
Molecular FormulaC16H13F4NS
Molecular Weight327.35 g/mol
Exact Mass327.07
IUPAC Name6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine
SMILESCC1(C)c2ccc(F)cc2Sc2cc(N)c(C(F)(F)F)cc21
InChIInChI=1S/C16H13F4NS/c1-15(2)9-4-3-8(17)5-13(9)22-14-7-12(21)10(6-11(14)15)16(18,19)20/h3-7H,21H2,1-2H3
InChIKeySWHJAEJBSAMXGY-UHFFFAOYSA-N
XLogP5.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine?
The IUPAC name of 6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine (CID 91587113) is 6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine.
What is the SMILES notation for 6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine?
The canonical SMILES for 6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine is CC1(C)c2ccc(F)cc2Sc2cc(N)c(C(F)(F)F)cc21.
What is the InChIKey of 6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine?
The InChIKey is SWHJAEJBSAMXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NS/c1-15(2)9-4-3-8(17)5-13(9)22-14-7-12(21)10(6-11(14)15)16(18,19)20/h3-7H,21H2,1-2H3.
What are the key properties of 6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine?
6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine has a molecular weight of 327.35 g/mol, XLogP of 5.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine is sourced from PubChem (CID 91587113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).