2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline

C17H18FNO2 — CID 64769409

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline
SMILESCC1(C)Cc2cccc(OCc3ccc(F)cc3N)c2O1
InChIInChI=1S/C17H18FNO2/c1-17(2)9-11-4-3-5-15(16(11)21-17)20-10-12-6-7-13(18)8-14(12)19/h3-8H,9-10,19H2,1-2H3
InChIKeyZNZUIGZMMXMXNU-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.70
Rot. Bonds3

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline (PubChem CID 64769409) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline
PubChem CID64769409
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline
SMILESCC1(C)Cc2cccc(OCc3ccc(F)cc3N)c2O1
InChIInChI=1S/C17H18FNO2/c1-17(2)9-11-4-3-5-15(16(11)21-17)20-10-12-6-7-13(18)8-14(12)19/h3-8H,9-10,19H2,1-2H3
InChIKeyZNZUIGZMMXMXNU-UHFFFAOYSA-N
XLogP3.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
CID 60790561
4-chloro-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
CID 43350132
7-[(3-bromo-5-fluorophenyl)methoxy]-2,2-dimethyl-3H-1-benzofuran
CID 79698697
[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-2-methylfuran-3-yl]methanamine
CID 62452781
7-[2-(chloromethyl)-4-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran
CID 43313592
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4,6-difluoroaniline
CID 115507250
5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-1,3-thiazol-2-amine
CID 79774006
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
7-[(3-ethyl-2-fluorophenoxy)methyl]-5-fluoro-2,2-dimethyl-3H-1-benzofuran
CID 141271164
2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran
CID 30075050
4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]pyridine
CID 79256209

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline (CID 64769409) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline is CC1(C)Cc2cccc(OCc3ccc(F)cc3N)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline?
The InChIKey is ZNZUIGZMMXMXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-17(2)9-11-4-3-5-15(16(11)21-17)20-10-12-6-7-13(18)8-14(12)19/h3-8H,9-10,19H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline has a molecular weight of 287.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline is sourced from PubChem (CID 64769409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).