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

C14H11BrCl2FN — CID 104726083

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
SMILESCc1cc(Cl)c(NCc2ccc(F)c(Br)c2)cc1Cl
InChIInChI=1S/C14H11BrCl2FN/c1-8-4-12(17)14(6-11(8)16)19-7-9-2-3-13(18)10(15)5-9/h2-6,19H,7H2,1H3
InChIKeyLWGVYNPPIISTFG-UHFFFAOYSA-N
MW363.06 g/mol
LogP5.82
Rot. Bonds3

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

N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline (PubChem CID 104726083) has the molecular formula C14H11BrCl2FN and a molecular weight of 363.06 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
PubChem CID104726083
Molecular FormulaC14H11BrCl2FN
Molecular Weight363.06 g/mol
Exact Mass360.94
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
SMILESCc1cc(Cl)c(NCc2ccc(F)c(Br)c2)cc1Cl
InChIInChI=1S/C14H11BrCl2FN/c1-8-4-12(17)14(6-11(8)16)19-7-9-2-3-13(18)10(15)5-9/h2-6,19H,7H2,1H3
InChIKeyLWGVYNPPIISTFG-UHFFFAOYSA-N
XLogP5.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.06
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
2,5-dichloro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 113445808
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789
5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 107880431
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
N-[(2-bromo-5-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726869
N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726041
[4-[(2,5-dichloro-4-methylanilino)methyl]phenyl]methanol
CID 115969675

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline (CID 104726083) is N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline is Cc1cc(Cl)c(NCc2ccc(F)c(Br)c2)cc1Cl.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline?
The InChIKey is LWGVYNPPIISTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2FN/c1-8-4-12(17)14(6-11(8)16)19-7-9-2-3-13(18)10(15)5-9/h2-6,19H,7H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline has a molecular weight of 363.06 g/mol, XLogP of 5.82, 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-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline is sourced from PubChem (CID 104726083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).