4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline

C10H5F10NS — CID 87631037

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline
SMILESNc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1SC(F)(F)F
InChIInChI=1S/C10H5F10NS/c11-7(8(12,13)14,9(15,16)17)4-1-2-5(21)6(3-4)22-10(18,19)20/h1-3H,21H2
InChIKeyJCJGLFBOOOMSNG-UHFFFAOYSA-N
MW361.20 g/mol
LogP5.17
Rot. Bonds2

About 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline (PubChem CID 87631037) has the molecular formula C10H5F10NS and a molecular weight of 361.20 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline
PubChem CID87631037
Molecular FormulaC10H5F10NS
Molecular Weight361.20 g/mol
Exact Mass361.00
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline
SMILESNc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1SC(F)(F)F
InChIInChI=1S/C10H5F10NS/c11-7(8(12,13)14,9(15,16)17)4-1-2-5(21)6(3-4)22-10(18,19)20/h1-3H,21H2
InChIKeyJCJGLFBOOOMSNG-UHFFFAOYSA-N
XLogP5.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.20
LogP ≤ 55.17
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 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline (CID 87631037) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline is Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1SC(F)(F)F.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is JCJGLFBOOOMSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F10NS/c11-7(8(12,13)14,9(15,16)17)4-1-2-5(21)6(3-4)22-10(18,19)20/h1-3H,21H2.
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 361.20 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 87631037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).