3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline

C15H13BrClF2NO — CID 106528343

IUPAC3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C15H13BrClF2NO/c1-2-21-15-13(16)5-10(17)6-14(15)20-8-9-3-11(18)7-12(19)4-9/h3-7,20H,2,8H2,1H3
InChIKeyLQKVXQOJMGGLHC-UHFFFAOYSA-N
MW376.63 g/mol
LogP5.39
Rot. Bonds5

About 3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline

3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline (PubChem CID 106528343) has the molecular formula C15H13BrClF2NO and a molecular weight of 376.63 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline
PubChem CID106528343
Molecular FormulaC15H13BrClF2NO
Molecular Weight376.63 g/mol
Exact Mass374.98
IUPAC Name3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C15H13BrClF2NO/c1-2-21-15-13(16)5-10(17)6-14(15)20-8-9-3-11(18)7-12(19)4-9/h3-7,20H,2,8H2,1H3
InChIKeyLQKVXQOJMGGLHC-UHFFFAOYSA-N
XLogP5.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-bromo-5-chloro-2-ethoxyaniline
CID 43690745
3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63432667
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
3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 103818230
3-bromo-5-chloro-2-ethoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936473
3-bromo-5-chloro-N-[(2,4-dichlorophenyl)methyl]-2-ethoxyaniline
CID 43690723
3-bromo-5-chloro-N-(cyclopropylmethyl)-2-ethoxyaniline
CID 43690788
3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61169650
3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 75512729
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-fluorobenzamide
CID 26159493
3-bromo-5-chloro-2-ethoxy-N-(3-phenylpropyl)aniline
CID 43690682

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline?
The IUPAC name of 3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline (CID 106528343) is 3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline.
What is the SMILES notation for 3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline?
The canonical SMILES for 3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline is CCOc1c(Br)cc(Cl)cc1NCc1cc(F)cc(F)c1.
What is the InChIKey of 3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline?
The InChIKey is LQKVXQOJMGGLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF2NO/c1-2-21-15-13(16)5-10(17)6-14(15)20-8-9-3-11(18)7-12(19)4-9/h3-7,20H,2,8H2,1H3.
What are the key properties of 3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline?
3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline has a molecular weight of 376.63 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline is sourced from PubChem (CID 106528343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).