2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline

C11H10F7NOS — CID 91028433

IUPAC2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline
SMILESCOC(F)c1cc(SC(F)(F)C(F)C(F)(F)F)ccc1N
InChIInChI=1S/C11H10F7NOS/c1-20-8(12)6-4-5(2-3-7(6)19)21-11(17,18)9(13)10(14,15)16/h2-4,8-9H,19H2,1H3
InChIKeyILKFWDLGBHSVHS-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.47
Rot. Bonds5

About 2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline

2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline (PubChem CID 91028433) has the molecular formula C11H10F7NOS and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline.

Molecular Properties

Compound Name2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline
PubChem CID91028433
Molecular FormulaC11H10F7NOS
Molecular Weight337.26 g/mol
Exact Mass337.04
IUPAC Name2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline
SMILESCOC(F)c1cc(SC(F)(F)C(F)C(F)(F)F)ccc1N
InChIInChI=1S/C11H10F7NOS/c1-20-8(12)6-4-5(2-3-7(6)19)21-11(17,18)9(13)10(14,15)16/h2-4,8-9H,19H2,1H3
InChIKeyILKFWDLGBHSVHS-UHFFFAOYSA-N
XLogP4.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline?
The IUPAC name of 2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline (CID 91028433) is 2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline.
What is the SMILES notation for 2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline?
The canonical SMILES for 2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline is COC(F)c1cc(SC(F)(F)C(F)C(F)(F)F)ccc1N.
What is the InChIKey of 2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline?
The InChIKey is ILKFWDLGBHSVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F7NOS/c1-20-8(12)6-4-5(2-3-7(6)19)21-11(17,18)9(13)10(14,15)16/h2-4,8-9H,19H2,1H3.
What are the key properties of 2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline?
2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline has a molecular weight of 337.26 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro(methoxy)methyl]-4-(1,1,2,3,3,3-hexafluoropropylsulfanyl)aniline is sourced from PubChem (CID 91028433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).