N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline

C15H14BrF2NO2 — CID 61075731

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
SMILESCOc1cc(CNc2cccc(F)c2F)cc(Br)c1OC
InChIInChI=1S/C15H14BrF2NO2/c1-20-13-7-9(6-10(16)15(13)21-2)8-19-12-5-3-4-11(17)14(12)18/h3-7,19H,8H2,1-2H3
InChIKeyTXNPUNBLAIORTQ-UHFFFAOYSA-N
MW358.18 g/mol
LogP4.36
Rot. Bonds5

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline (PubChem CID 61075731) has the molecular formula C15H14BrF2NO2 and a molecular weight of 358.18 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
PubChem CID61075731
Molecular FormulaC15H14BrF2NO2
Molecular Weight358.18 g/mol
Exact Mass357.02
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
SMILESCOc1cc(CNc2cccc(F)c2F)cc(Br)c1OC
InChIInChI=1S/C15H14BrF2NO2/c1-20-13-7-9(6-10(16)15(13)21-2)8-19-12-5-3-4-11(17)14(12)18/h3-7,19H,8H2,1-2H3
InChIKeyTXNPUNBLAIORTQ-UHFFFAOYSA-N
XLogP4.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
CID 43683217
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 133371984
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43777556
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721
1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 115127077
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 43580194
5-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43775987
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772765
N-(2,3-difluorophenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60596443
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dimethylaniline
CID 126128067

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline (CID 61075731) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline is COc1cc(CNc2cccc(F)c2F)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline?
The InChIKey is TXNPUNBLAIORTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO2/c1-20-13-7-9(6-10(16)15(13)21-2)8-19-12-5-3-4-11(17)14(12)18/h3-7,19H,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline has a molecular weight of 358.18 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline is sourced from PubChem (CID 61075731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).