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

C16H16FNO — CID 107293917

IUPAC4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline
SMILESCC1(C)COc2ccc(-c3ccc(N)c(F)c3)cc21
InChIInChI=1S/C16H16FNO/c1-16(2)9-19-15-6-4-10(7-12(15)16)11-3-5-14(18)13(17)8-11/h3-8H,9,18H2,1-2H3
InChIKeyCUXZNEJAKGFWOJ-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.74
Rot. Bonds1

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

4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline (PubChem CID 107293917) has the molecular formula C16H16FNO and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline
PubChem CID107293917
Molecular FormulaC16H16FNO
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC Name4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline
SMILESCC1(C)COc2ccc(-c3ccc(N)c(F)c3)cc21
InChIInChI=1S/C16H16FNO/c1-16(2)9-19-15-6-4-10(7-12(15)16)11-3-5-14(18)13(17)8-11/h3-8H,9,18H2,1-2H3
InChIKeyCUXZNEJAKGFWOJ-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluoroaniline
CID 107616286
[5-(3,3-dimethyl-2H-1-benzofuran-5-yl)furan-2-yl]methanamine
CID 107293956
6-(3,3-dimethyl-2H-1-benzofuran-5-yl)pyridin-2-amine
CID 107293891
3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde
CID 107293944
5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107992313
6-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,3-dihydro-1H-indole
CID 107293887
2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanamine
CID 82604219
1-[5-(3,3-dimethyl-2H-1-benzofuran-5-yl)furan-2-yl]-N-methylmethanamine
CID 107293985
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,5-dihydropyridine
CID 126512302
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanone
CID 107293306
N,N-dimethylmethanamine;2-fluoro-4-phenylaniline
CID 22288747
5-[chloro-(3,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294269

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline?
The IUPAC name of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline (CID 107293917) is 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline.
What is the SMILES notation for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline?
The canonical SMILES for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline is CC1(C)COc2ccc(-c3ccc(N)c(F)c3)cc21.
What is the InChIKey of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline?
The InChIKey is CUXZNEJAKGFWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO/c1-16(2)9-19-15-6-4-10(7-12(15)16)11-3-5-14(18)13(17)8-11/h3-8H,9,18H2,1-2H3.
What are the key properties of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline?
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline has a molecular weight of 257.31 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-fluoroaniline is sourced from PubChem (CID 107293917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).