3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline

C15H15BrFNO — CID 104775863

IUPAC3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(F)c(Br)c2)cc1C
InChIInChI=1S/C15H15BrFNO/c1-10-7-11(3-6-15(10)19-2)9-18-12-4-5-14(17)13(16)8-12/h3-8,18H,9H2,1-2H3
InChIKeyXUGLWBQZZKCEAL-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.52
Rot. Bonds4

About 3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline

3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline (PubChem CID 104775863) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
PubChem CID104775863
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC Name3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(F)c(Br)c2)cc1C
InChIInChI=1S/C15H15BrFNO/c1-10-7-11(3-6-15(10)19-2)9-18-12-4-5-14(17)13(16)8-12/h3-8,18H,9H2,1-2H3
InChIKeyXUGLWBQZZKCEAL-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
CID 43717333
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
3-bromo-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43762883
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
3-bromo-4-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 115909494
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-3-methoxyaniline
CID 62120757
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline (CID 104775863) is 3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline is COc1ccc(CNc2ccc(F)c(Br)c2)cc1C.
What is the InChIKey of 3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline?
The InChIKey is XUGLWBQZZKCEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-10-7-11(3-6-15(10)19-2)9-18-12-4-5-14(17)13(16)8-12/h3-8,18H,9H2,1-2H3.
What are the key properties of 3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline?
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline has a molecular weight of 324.19 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline is sourced from PubChem (CID 104775863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).