4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline

C17H17BrFNO — CID 63419332

IUPAC4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
SMILESCC1(C)Cc2cc(CNc3ccc(Br)cc3F)ccc2O1
InChIInChI=1S/C17H17BrFNO/c1-17(2)9-12-7-11(3-6-16(12)21-17)10-20-15-5-4-13(18)8-14(15)19/h3-8,20H,9-10H2,1-2H3
InChIKeyPVMKGAIWIKXVBS-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.91
Rot. Bonds3

About 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline

4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline (PubChem CID 63419332) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
PubChem CID63419332
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
SMILESCC1(C)Cc2cc(CNc3ccc(Br)cc3F)ccc2O1
InChIInChI=1S/C17H17BrFNO/c1-17(2)9-12-7-11(3-6-16(12)21-17)10-20-15-5-4-13(18)8-14(15)19/h3-8,20H,9-10H2,1-2H3
InChIKeyPVMKGAIWIKXVBS-UHFFFAOYSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline
CID 63446452
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
CID 63270710
5-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
CID 63423470
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylpropan-2-amine
CID 63270797
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methoxyaniline
CID 63271150
3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline
CID 60722706
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyridin-3-amine
CID 63271337
4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline
CID 113483233
(4-bromo-2-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 62324313
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 63270799
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbutan-2-amine
CID 55168156

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline?
The IUPAC name of 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline (CID 63419332) is 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline is CC1(C)Cc2cc(CNc3ccc(Br)cc3F)ccc2O1.
What is the InChIKey of 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline?
The InChIKey is PVMKGAIWIKXVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-17(2)9-12-7-11(3-6-16(12)21-17)10-20-15-5-4-13(18)8-14(15)19/h3-8,20H,9-10H2,1-2H3.
What are the key properties of 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline?
4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline has a molecular weight of 350.23 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 63419332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).