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

C12H9F14NS — CID 140535134

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline
SMILESCC(F)C(F)(F)S(F)(F)(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C12H9F14NS/c1-5(13)10(15,16)28(23,24,25,26)8-4-6(2-3-7(8)27)9(14,11(17,18)19)12(20,21)22/h2-5H,27H2,1H3
InChIKeyVJVNEUKGXYLIBG-UHFFFAOYSA-N
MW465.25 g/mol
LogP7.28
Rot. Bonds4

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

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline (PubChem CID 140535134) has the molecular formula C12H9F14NS and a molecular weight of 465.25 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline
PubChem CID140535134
Molecular FormulaC12H9F14NS
Molecular Weight465.25 g/mol
Exact Mass465.02
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline
SMILESCC(F)C(F)(F)S(F)(F)(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C12H9F14NS/c1-5(13)10(15,16)28(23,24,25,26)8-4-6(2-3-7(8)27)9(14,11(17,18)19)12(20,21)22/h2-5H,27H2,1H3
InChIKeyVJVNEUKGXYLIBG-UHFFFAOYSA-N
XLogP7.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.25
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline (CID 140535134) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline is CC(F)C(F)(F)S(F)(F)(F)(F)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline?
The InChIKey is VJVNEUKGXYLIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F14NS/c1-5(13)10(15,16)28(23,24,25,26)8-4-6(2-3-7(8)27)9(14,11(17,18)19)12(20,21)22/h2-5H,27H2,1H3.
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline has a molecular weight of 465.25 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-λ6-sulfanyl]aniline is sourced from PubChem (CID 140535134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).