N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline

C15H13Br2F2NO — CID 43773097

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline
SMILESCCOc1c(Br)cc(CNc2c(F)cccc2F)cc1Br
InChIInChI=1S/C15H13Br2F2NO/c1-2-21-15-10(16)6-9(7-11(15)17)8-20-14-12(18)4-3-5-13(14)19/h3-7,20H,2,8H2,1H3
InChIKeyKELTVRSINUIROP-UHFFFAOYSA-N
MW421.08 g/mol
LogP5.50
Rot. Bonds5

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline (PubChem CID 43773097) has the molecular formula C15H13Br2F2NO and a molecular weight of 421.08 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline
PubChem CID43773097
Molecular FormulaC15H13Br2F2NO
Molecular Weight421.08 g/mol
Exact Mass418.93
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline
SMILESCCOc1c(Br)cc(CNc2c(F)cccc2F)cc1Br
InChIInChI=1S/C15H13Br2F2NO/c1-2-21-15-10(16)6-9(7-11(15)17)8-20-14-12(18)4-3-5-13(14)19/h3-7,20H,2,8H2,1H3
InChIKeyKELTVRSINUIROP-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
CID 43755589
4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline
CID 43786135
N-[(3-bromo-4-methoxyphenyl)methyl]-2,6-difluoroaniline
CID 43229828
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline
CID 43773972
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
2-(3-bromo-5-chloro-2-ethoxyanilino)-N-(2,6-difluorophenyl)acetamide
CID 24615139
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(3-methylphenyl)methanamine
CID 43426257
N-[(4-bromophenyl)methyl]-2,6-difluoroaniline
CID 28879011
N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126123361
2-bromo-N-[(2-ethoxyphenyl)methyl]-6-fluoroaniline
CID 107598496

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline (CID 43773097) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline is CCOc1c(Br)cc(CNc2c(F)cccc2F)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline?
The InChIKey is KELTVRSINUIROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2NO/c1-2-21-15-10(16)6-9(7-11(15)17)8-20-14-12(18)4-3-5-13(14)19/h3-7,20H,2,8H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline has a molecular weight of 421.08 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline is sourced from PubChem (CID 43773097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).