3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline

C15H13Br2F2NO — CID 107582286

IUPAC3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline
SMILESCc1cc(Br)cc(NCc2cc(Br)ccc2OC(F)F)c1
InChIInChI=1S/C15H13Br2F2NO/c1-9-4-12(17)7-13(5-9)20-8-10-6-11(16)2-3-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyDLQRYDCUKMINCE-UHFFFAOYSA-N
MW421.08 g/mol
LogP5.73
Rot. Bonds5

About 3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline

3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline (PubChem CID 107582286) has the molecular formula C15H13Br2F2NO and a molecular weight of 421.08 g/mol. Its IUPAC name is 3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline
PubChem CID107582286
Molecular FormulaC15H13Br2F2NO
Molecular Weight421.08 g/mol
Exact Mass418.93
IUPAC Name3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline
SMILESCc1cc(Br)cc(NCc2cc(Br)ccc2OC(F)F)c1
InChIInChI=1S/C15H13Br2F2NO/c1-9-4-12(17)7-13(5-9)20-8-10-6-11(16)2-3-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyDLQRYDCUKMINCE-UHFFFAOYSA-N
XLogP5.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.08
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]aniline
CID 43762816
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylaniline
CID 43765856
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]pyridin-3-amine
CID 43756632
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline
CID 43764858
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoro-5-methylaniline
CID 79055350
3-bromo-N-[(2-methoxy-5-methylphenyl)methyl]-5-methylaniline
CID 107582097
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-5-methylaniline
CID 79055531
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline
CID 43758567
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077
3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-2-methylpropane-1,2-diol
CID 66171300
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43230665

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline?
The IUPAC name of 3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline (CID 107582286) is 3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline.
What is the SMILES notation for 3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline?
The canonical SMILES for 3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline is Cc1cc(Br)cc(NCc2cc(Br)ccc2OC(F)F)c1.
What is the InChIKey of 3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline?
The InChIKey is DLQRYDCUKMINCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2NO/c1-9-4-12(17)7-13(5-9)20-8-10-6-11(16)2-3-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3.
What are the key properties of 3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline?
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline has a molecular weight of 421.08 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline is sourced from PubChem (CID 107582286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).