3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline

C14H12BrF2NO — CID 82857286

IUPAC3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2ccc(F)cc2F)c1
InChIInChI=1S/C14H12BrF2NO/c1-19-13-5-10(15)4-12(7-13)18-8-9-2-3-11(16)6-14(9)17/h2-7,18H,8H2,1H3
InChIKeyBELUHYJEASDZRB-UHFFFAOYSA-N
MW328.16 g/mol
LogP4.35
Rot. Bonds4

About 3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline

3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline (PubChem CID 82857286) has the molecular formula C14H12BrF2NO and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
PubChem CID82857286
Molecular FormulaC14H12BrF2NO
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2ccc(F)cc2F)c1
InChIInChI=1S/C14H12BrF2NO/c1-19-13-5-10(15)4-12(7-13)18-8-9-2-3-11(16)6-14(9)17/h2-7,18H,8H2,1H3
InChIKeyBELUHYJEASDZRB-UHFFFAOYSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(2-chloro-3-fluorophenyl)methyl]-5-methoxyaniline
CID 112652219
3-bromo-N-[(2-chloro-4-methylphenyl)methyl]-5-methoxyaniline
CID 106863048
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline
CID 107349380
N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline
CID 28585613
2,4,6-tribromo-N-[(2,4-difluorophenyl)methyl]aniline
CID 28991921
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile
CID 102664943
3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline
CID 82868129
3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
CID 82868424
2-bromo-4,6-difluoro-N-[(2-fluoro-4-methoxyphenyl)methyl]aniline
CID 102876260
3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline
CID 82860190
3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80739312

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline (CID 82857286) is 3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline is COc1cc(Br)cc(NCc2ccc(F)cc2F)c1.
What is the InChIKey of 3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline?
The InChIKey is BELUHYJEASDZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO/c1-19-13-5-10(15)4-12(7-13)18-8-9-2-3-11(16)6-14(9)17/h2-7,18H,8H2,1H3.
What are the key properties of 3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline?
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline has a molecular weight of 328.16 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline is sourced from PubChem (CID 82857286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).