2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline

C14H11Br2ClFN — CID 104722568

IUPAC2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
SMILESCc1cc(Br)c(NCc2ccc(F)c(Br)c2)cc1Cl
InChIInChI=1S/C14H11Br2ClFN/c1-8-4-11(16)14(6-12(8)17)19-7-9-2-3-13(18)10(15)5-9/h2-6,19H,7H2,1H3
InChIKeyKPDJWXUVZGEDHW-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.92
Rot. Bonds3

About 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline

2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline (PubChem CID 104722568) has the molecular formula C14H11Br2ClFN and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
PubChem CID104722568
Molecular FormulaC14H11Br2ClFN
Molecular Weight407.51 g/mol
Exact Mass404.89
IUPAC Name2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
SMILESCc1cc(Br)c(NCc2ccc(F)c(Br)c2)cc1Cl
InChIInChI=1S/C14H11Br2ClFN/c1-8-4-11(16)14(6-12(8)17)19-7-9-2-3-13(18)10(15)5-9/h2-6,19H,7H2,1H3
InChIKeyKPDJWXUVZGEDHW-UHFFFAOYSA-N
XLogP5.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 107880431
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
2-bromo-5-chloro-N-[(2,5-difluorophenyl)methyl]-4-methylaniline
CID 104722778
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methylaniline
CID 83235718
N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
CID 63448598
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818051
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline?
The IUPAC name of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline (CID 104722568) is 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline?
The canonical SMILES for 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline is Cc1cc(Br)c(NCc2ccc(F)c(Br)c2)cc1Cl.
What is the InChIKey of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline?
The InChIKey is KPDJWXUVZGEDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClFN/c1-8-4-11(16)14(6-12(8)17)19-7-9-2-3-13(18)10(15)5-9/h2-6,19H,7H2,1H3.
What are the key properties of 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline?
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline has a molecular weight of 407.51 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline is sourced from PubChem (CID 104722568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).