2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline

C16H16FNO — CID 62324517

IUPAC2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline
SMILESCC1(C)Cc2cc(-c3cc(F)ccc3N)ccc2O1
InChIInChI=1S/C16H16FNO/c1-16(2)9-11-7-10(3-6-15(11)19-16)13-8-12(17)4-5-14(13)18/h3-8H,9,18H2,1-2H3
InChIKeyHQXYZZACCUWPJB-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.79
Rot. Bonds1

About 2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline

2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline (PubChem CID 62324517) has the molecular formula C16H16FNO and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline
PubChem CID62324517
Molecular FormulaC16H16FNO
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC Name2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline
SMILESCC1(C)Cc2cc(-c3cc(F)ccc3N)ccc2O1
InChIInChI=1S/C16H16FNO/c1-16(2)9-11-7-10(3-6-15(11)19-16)13-8-12(17)4-5-14(13)18/h3-8H,9,18H2,1-2H3
InChIKeyHQXYZZACCUWPJB-UHFFFAOYSA-N
XLogP3.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.79
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 2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline?
The IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline (CID 62324517) is 2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline.
What is the SMILES notation for 2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline?
The canonical SMILES for 2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline is CC1(C)Cc2cc(-c3cc(F)ccc3N)ccc2O1.
What is the InChIKey of 2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline?
The InChIKey is HQXYZZACCUWPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO/c1-16(2)9-11-7-10(3-6-15(11)19-16)13-8-12(17)4-5-14(13)18/h3-8H,9,18H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline?
2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline has a molecular weight of 257.31 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline is sourced from PubChem (CID 62324517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).