3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine

C19H22FNO — CID 10828013

IUPAC3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)C(c1ccc(F)cc1)C(C)(C)O2
InChIInChI=1S/C19H22FNO/c1-10-11(2)18-15(12(3)17(10)21)16(19(4,5)22-18)13-6-8-14(20)9-7-13/h6-9,16H,21H2,1-5H3
InChIKeyKWPJLBROTXMAIF-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.64
Rot. Bonds1

About 3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine

3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine (PubChem CID 10828013) has the molecular formula C19H22FNO and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine
PubChem CID10828013
Molecular FormulaC19H22FNO
Molecular Weight299.39 g/mol
Exact Mass299.17
IUPAC Name3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)C(c1ccc(F)cc1)C(C)(C)O2
InChIInChI=1S/C19H22FNO/c1-10-11(2)18-15(12(3)17(10)21)16(19(4,5)22-18)13-6-8-14(20)9-7-13/h6-9,16H,21H2,1-5H3
InChIKeyKWPJLBROTXMAIF-UHFFFAOYSA-N
XLogP4.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.64
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 3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine?
The IUPAC name of 3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine (CID 10828013) is 3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine?
The canonical SMILES for 3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine is Cc1c(C)c2c(c(C)c1N)C(c1ccc(F)cc1)C(C)(C)O2.
What is the InChIKey of 3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine?
The InChIKey is KWPJLBROTXMAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO/c1-10-11(2)18-15(12(3)17(10)21)16(19(4,5)22-18)13-6-8-14(20)9-7-13/h6-9,16H,21H2,1-5H3.
What are the key properties of 3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine?
3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine has a molecular weight of 299.39 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10828013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).