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

C13H9Br2ClFN — CID 79710392

IUPAC4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline
SMILESFc1cc(Br)cc(CNc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C13H9Br2ClFN/c14-9-1-2-13(12(16)6-9)18-7-8-3-10(15)5-11(17)4-8/h1-6,18H,7H2
InChIKeyJIJLVCUOMQWDSN-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.62
Rot. Bonds3

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

4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline (PubChem CID 79710392) has the molecular formula C13H9Br2ClFN and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline
PubChem CID79710392
Molecular FormulaC13H9Br2ClFN
Molecular Weight393.48 g/mol
Exact Mass390.88
IUPAC Name4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline
SMILESFc1cc(Br)cc(CNc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C13H9Br2ClFN/c14-9-1-2-13(12(16)6-9)18-7-8-3-10(15)5-11(17)4-8/h1-6,18H,7H2
InChIKeyJIJLVCUOMQWDSN-UHFFFAOYSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline
CID 79710749
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
N-[(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 113470951
4-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-2-chloroaniline
CID 114076417
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
CID 107619978
4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758955
N-[(5-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 114076415
N-[(3-bromo-5-fluorophenyl)methyl]-2-methylaniline
CID 79710755
5-bromo-N-[(3,5-difluorophenyl)methyl]-2-iodoaniline
CID 114259317
4-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]aniline
CID 43347330
3-bromo-4-[(3-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 107789811
5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline?
The IUPAC name of 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline (CID 79710392) is 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline.
What is the SMILES notation for 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline?
The canonical SMILES for 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline is Fc1cc(Br)cc(CNc2ccc(Br)cc2Cl)c1.
What is the InChIKey of 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline?
The InChIKey is JIJLVCUOMQWDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClFN/c14-9-1-2-13(12(16)6-9)18-7-8-3-10(15)5-11(17)4-8/h1-6,18H,7H2.
What are the key properties of 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline?
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline has a molecular weight of 393.48 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline is sourced from PubChem (CID 79710392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).