3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline

C16H16BrClFNO — CID 63432667

IUPAC3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1ccc(F)cc1C
InChIInChI=1S/C16H16BrClFNO/c1-3-21-16-14(17)7-12(18)8-15(16)20-9-11-4-5-13(19)6-10(11)2/h4-8,20H,3,9H2,1-2H3
InChIKeyVQGFLWOLEVRVCW-UHFFFAOYSA-N
MW372.67 g/mol
LogP5.56
Rot. Bonds5

About 3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline

3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline (PubChem CID 63432667) has the molecular formula C16H16BrClFNO and a molecular weight of 372.67 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
PubChem CID63432667
Molecular FormulaC16H16BrClFNO
Molecular Weight372.67 g/mol
Exact Mass371.01
IUPAC Name3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1ccc(F)cc1C
InChIInChI=1S/C16H16BrClFNO/c1-3-21-16-14(17)7-12(18)8-15(16)20-9-11-4-5-13(19)6-10(11)2/h4-8,20H,3,9H2,1-2H3
InChIKeyVQGFLWOLEVRVCW-UHFFFAOYSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-chloro-N-[(2,4-dichlorophenyl)methyl]-2-ethoxyaniline
CID 43690723
3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline
CID 106528343
3-bromo-5-chloro-N-[(2,4-difluorophenyl)methyl]-2-methoxyaniline
CID 43689253
N-benzyl-3-bromo-5-chloro-2-ethoxyaniline
CID 43690745
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline
CID 43773972
3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43782325
4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107609530
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
3-bromo-5-chloro-N-(cyclopropylmethyl)-2-ethoxyaniline
CID 43690788
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 63419053
3-bromo-5-chloro-2-ethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61169650
3-bromo-5-chloro-2-ethoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936473

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline (CID 63432667) is 3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline is CCOc1c(Br)cc(Cl)cc1NCc1ccc(F)cc1C.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The InChIKey is VQGFLWOLEVRVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO/c1-3-21-16-14(17)7-12(18)8-15(16)20-9-11-4-5-13(19)6-10(11)2/h4-8,20H,3,9H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
3-bromo-5-chloro-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline has a molecular weight of 372.67 g/mol, XLogP of 5.56, 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-2-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline is sourced from PubChem (CID 63432667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).