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

C11H7F10NS — CID 171618815

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESNc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C11H7F10NS/c12-8(13,14)4-23-7-3-5(1-2-6(7)22)9(15,10(16,17)18)11(19,20)21/h1-3H,4,22H2
InChIKeyNQIWSOLNNQJETD-UHFFFAOYSA-N
MW375.23 g/mol
LogP5.21
Rot. Bonds3

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

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 171618815) has the molecular formula C11H7F10NS and a molecular weight of 375.23 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID171618815
Molecular FormulaC11H7F10NS
Molecular Weight375.23 g/mol
Exact Mass375.01
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESNc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C11H7F10NS/c12-8(13,14)4-23-7-3-5(1-2-6(7)22)9(15,10(16,17)18)11(19,20)21/h1-3H,4,22H2
InChIKeyNQIWSOLNNQJETD-UHFFFAOYSA-N
XLogP5.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.23
LogP ≤ 55.21
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-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 171618815) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline is Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1SCC(F)(F)F.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is NQIWSOLNNQJETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F10NS/c12-8(13,14)4-23-7-3-5(1-2-6(7)22)9(15,10(16,17)18)11(19,20)21/h1-3H,4,22H2.
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 375.23 g/mol, XLogP of 5.21, 3 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-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 171618815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).