N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline

C12H9Br2F2NO — CID 82819033

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2cc(Br)c(Br)o2)c1F
InChIInChI=1S/C12H9Br2F2NO/c1-6-2-3-9(15)11(10(6)16)17-5-7-4-8(13)12(14)18-7/h2-4,17H,5H2,1H3
InChIKeyIOGOCJSQKRAVQH-UHFFFAOYSA-N
MW381.01 g/mol
LogP5.00
Rot. Bonds3

About N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline

N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline (PubChem CID 82819033) has the molecular formula C12H9Br2F2NO and a molecular weight of 381.01 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline
PubChem CID82819033
Molecular FormulaC12H9Br2F2NO
Molecular Weight381.01 g/mol
Exact Mass378.90
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2cc(Br)c(Br)o2)c1F
InChIInChI=1S/C12H9Br2F2NO/c1-6-2-3-9(15)11(10(6)16)17-5-7-4-8(13)12(14)18-7/h2-4,17H,5H2,1H3
InChIKeyIOGOCJSQKRAVQH-UHFFFAOYSA-N
XLogP5.00
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.01
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82819196
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818051
5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoroaniline
CID 63423425
2,4,6-trichloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline
CID 63425788
2,6-difluoro-3-methyl-N-(1,3-oxazol-5-ylmethyl)aniline
CID 82816076
4-chloro-N-[(4,5-dibromofuran-2-yl)methyl]aniline
CID 62086062
N-[(4,5-dibromofuran-2-yl)methyl]-4-methylaniline
CID 62084803
N-[(2-bromo-5-methoxyphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818482
N-[(5-chloro-2-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114842579
N-[(2,5-dimethylphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818225
N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 62084829
N-[(5-bromo-3-pyridinyl)methyl]-2,6-difluoro-3-methylaniline
CID 104797104

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline (CID 82819033) is N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NCc2cc(Br)c(Br)o2)c1F.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline?
The InChIKey is IOGOCJSQKRAVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2F2NO/c1-6-2-3-9(15)11(10(6)16)17-5-7-4-8(13)12(14)18-7/h2-4,17H,5H2,1H3.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline?
N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline has a molecular weight of 381.01 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 82819033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).