2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline

C11H8BrF12NS — CID 140535144

IUPAC2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline
SMILESCC(F)S(F)(F)(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1N
InChIInChI=1S/C11H8BrF12NS/c1-4(13)26(21,22,23,24)7-3-5(2-6(12)8(7)25)9(14,10(15,16)17)11(18,19)20/h2-4H,25H2,1H3
InChIKeyIAJFNDMJQLUBNO-UHFFFAOYSA-N
MW494.14 g/mol
LogP7.41
Rot. Bonds3

About 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline

2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline (PubChem CID 140535144) has the molecular formula C11H8BrF12NS and a molecular weight of 494.14 g/mol. Its IUPAC name is 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline.

Molecular Properties

Compound Name2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline
PubChem CID140535144
Molecular FormulaC11H8BrF12NS
Molecular Weight494.14 g/mol
Exact Mass492.94
IUPAC Name2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline
SMILESCC(F)S(F)(F)(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1N
InChIInChI=1S/C11H8BrF12NS/c1-4(13)26(21,22,23,24)7-3-5(2-6(12)8(7)25)9(14,10(15,16)17)11(18,19)20/h2-4H,25H2,1H3
InChIKeyIAJFNDMJQLUBNO-UHFFFAOYSA-N
XLogP7.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.14
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline?
The IUPAC name of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline (CID 140535144) is 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline.
What is the SMILES notation for 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline?
The canonical SMILES for 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline is CC(F)S(F)(F)(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1N.
What is the InChIKey of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline?
The InChIKey is IAJFNDMJQLUBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF12NS/c1-4(13)26(21,22,23,24)7-3-5(2-6(12)8(7)25)9(14,10(15,16)17)11(18,19)20/h2-4H,25H2,1H3.
What are the key properties of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline?
2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline has a molecular weight of 494.14 g/mol, XLogP of 7.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-[tetrafluoro(1-fluoroethyl)-λ6-sulfanyl]aniline is sourced from PubChem (CID 140535144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).