2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline

C9H9BrF7NS — CID 87143122

IUPAC2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline
SMILESNc1ccc(S(F)(F)(F)(F)CCC(F)(F)F)cc1Br
InChIInChI=1S/C9H9BrF7NS/c10-7-5-6(1-2-8(7)18)19(14,15,16,17)4-3-9(11,12)13/h1-2,5H,3-4,18H2
InChIKeySRGLGXQMIXTHEM-UHFFFAOYSA-N
MW376.14 g/mol
LogP5.76
Rot. Bonds3

About 2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline

2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline (PubChem CID 87143122) has the molecular formula C9H9BrF7NS and a molecular weight of 376.14 g/mol. Its IUPAC name is 2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline.

Molecular Properties

Compound Name2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline
PubChem CID87143122
Molecular FormulaC9H9BrF7NS
Molecular Weight376.14 g/mol
Exact Mass374.95
IUPAC Name2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline
SMILESNc1ccc(S(F)(F)(F)(F)CCC(F)(F)F)cc1Br
InChIInChI=1S/C9H9BrF7NS/c10-7-5-6(1-2-8(7)18)19(14,15,16,17)4-3-9(11,12)13/h1-2,5H,3-4,18H2
InChIKeySRGLGXQMIXTHEM-UHFFFAOYSA-N
XLogP5.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.14
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-4-thiocyanatoaniline
CID 3812421
2-Bromo-4-(pentafluorosulfanyl)aniline
CID 12992038
2-Bromo-5-fluoro-4-thiocyanatoaniline
CID 46739314
2-Bromo-4-(trifluoromethanesulfonyl)aniline
CID 53424367
4-((2,2-Difluoroethyl)sulfanyl)aniline
CID 60922541
2-Bromo-6-(ethylthio)benzenamine
CID 91875927
4-[(2,2,2-Trifluoroethyl)sulfanyl]aniline
CID 10998214
2-Bromo-4-[(trifluoromethyl)thio]aniline
CID 19261626
2,6-Dibromo-4-(1,1,2,2,2-pentafluoroethylsulfanyl)aniline
CID 23123744
2,6-Dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
CID 23123765
2,6-Dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)aniline
CID 23123770
2,6-Dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfinyl)aniline
CID 23123784

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline?
The IUPAC name of 2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline (CID 87143122) is 2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline.
What is the SMILES notation for 2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline?
The canonical SMILES for 2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline is Nc1ccc(S(F)(F)(F)(F)CCC(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline?
The InChIKey is SRGLGXQMIXTHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF7NS/c10-7-5-6(1-2-8(7)18)19(14,15,16,17)4-3-9(11,12)13/h1-2,5H,3-4,18H2.
What are the key properties of 2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline?
2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline has a molecular weight of 376.14 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[tetrafluoro(3,3,3-trifluoropropyl)-λ6-sulfanyl]aniline is sourced from PubChem (CID 87143122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).