2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine

C19H22FNOS — CID 10853983

IUPAC2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CSc1ccc(F)cc1)O2
InChIInChI=1S/C19H22FNOS/c1-11-12(2)18-16(13(3)17(11)21)9-19(4,22-18)10-23-15-7-5-14(20)6-8-15/h5-8H,9-10,21H2,1-4H3
InChIKeyJBJJMHQFJYGDBC-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.82
Rot. Bonds3

About 2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine

2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine (PubChem CID 10853983) has the molecular formula C19H22FNOS and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
PubChem CID10853983
Molecular FormulaC19H22FNOS
Molecular Weight331.46 g/mol
Exact Mass331.14
IUPAC Name2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CSc1ccc(F)cc1)O2
InChIInChI=1S/C19H22FNOS/c1-11-12(2)18-16(13(3)17(11)21)9-19(4,22-18)10-23-15-7-5-14(20)6-8-15/h5-8H,9-10,21H2,1-4H3
InChIKeyJBJJMHQFJYGDBC-UHFFFAOYSA-N
XLogP4.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.82
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-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine (CID 10853983) is 2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The canonical SMILES for 2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine is Cc1c(C)c2c(c(C)c1N)CC(C)(CSc1ccc(F)cc1)O2.
What is the InChIKey of 2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The InChIKey is JBJJMHQFJYGDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNOS/c1-11-12(2)18-16(13(3)17(11)21)9-19(4,22-18)10-23-15-7-5-14(20)6-8-15/h5-8H,9-10,21H2,1-4H3.
What are the key properties of 2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine has a molecular weight of 331.46 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfanylmethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10853983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).