N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline

C14H12BrClFN — CID 83235178

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline
SMILESCc1ccc(NCc2ccc(Cl)c(Br)c2)c(F)c1
InChIInChI=1S/C14H12BrClFN/c1-9-2-5-14(13(17)6-9)18-8-10-3-4-12(16)11(15)7-10/h2-7,18H,8H2,1H3
InChIKeyLGYOGDWETCIHAT-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.16
Rot. Bonds3

About N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline

N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline (PubChem CID 83235178) has the molecular formula C14H12BrClFN and a molecular weight of 328.61 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline
PubChem CID83235178
Molecular FormulaC14H12BrClFN
Molecular Weight328.61 g/mol
Exact Mass326.98
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline
SMILESCc1ccc(NCc2ccc(Cl)c(Br)c2)c(F)c1
InChIInChI=1S/C14H12BrClFN/c1-9-2-5-14(13(17)6-9)18-8-10-3-4-12(16)11(15)7-10/h2-7,18H,8H2,1H3
InChIKeyLGYOGDWETCIHAT-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 83236223
N-[(4-chlorophenyl)methyl]-2-fluoro-4-methylaniline
CID 28879315
N-[(3-bromo-4-chlorophenyl)methyl]-4-fluoro-2-methylaniline
CID 83235362
2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline
CID 82761517
N-[(3-bromo-4-chlorophenyl)methyl]-3-fluoro-2-methylaniline
CID 83229913
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 28879321
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methylaniline
CID 83235718
4-chloro-2-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 43229744
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
N-[(3-bromo-4-methylphenyl)methyl]-2-fluoro-5-methylaniline
CID 105401099
3-[(3-bromo-4-chlorophenyl)methylamino]-2,6-dimethylphenol
CID 83229907
2-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-5-methylaniline
CID 114076624

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline (CID 83235178) is N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline is Cc1ccc(NCc2ccc(Cl)c(Br)c2)c(F)c1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline?
The InChIKey is LGYOGDWETCIHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN/c1-9-2-5-14(13(17)6-9)18-8-10-3-4-12(16)11(15)7-10/h2-7,18H,8H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline?
N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline has a molecular weight of 328.61 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline is sourced from PubChem (CID 83235178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).