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

C13H9Br2ClFN — CID 107619978

IUPAC4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
SMILESFc1cc(Br)cc(CNc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C13H9Br2ClFN/c14-9-3-8(4-10(17)5-9)7-18-11-1-2-12(15)13(16)6-11/h1-6,18H,7H2
InChIKeyKLUHSNHCLNHSNP-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.62
Rot. Bonds3

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

4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline (PubChem CID 107619978) 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]-3-chloroaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
PubChem CID107619978
Molecular FormulaC13H9Br2ClFN
Molecular Weight393.48 g/mol
Exact Mass390.88
IUPAC Name4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
SMILESFc1cc(Br)cc(CNc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C13H9Br2ClFN/c14-9-3-8(4-10(17)5-9)7-18-11-1-2-12(15)13(16)6-11/h1-6,18H,7H2
InChIKeyKLUHSNHCLNHSNP-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

3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
CID 104777545
N-[(3-bromo-5-fluorophenyl)methyl]-3-fluoroaniline
CID 79710160
N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline
CID 79710238
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline
CID 79710392
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 79710387
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79669951
3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350701
1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378231
4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
CID 107619278
4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 105403156
4-bromo-3-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 107619769
5-[(3-bromo-5-fluorophenyl)methylamino]pyridine-2-carbonitrile
CID 154840361

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline?
The IUPAC name of 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline (CID 107619978) is 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline.
What is the SMILES notation for 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline?
The canonical SMILES for 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline is Fc1cc(Br)cc(CNc2ccc(Br)c(Cl)c2)c1.
What is the InChIKey of 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline?
The InChIKey is KLUHSNHCLNHSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClFN/c14-9-3-8(4-10(17)5-9)7-18-11-1-2-12(15)13(16)6-11/h1-6,18H,7H2.
What are the key properties of 4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline?
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-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]-3-chloroaniline is sourced from PubChem (CID 107619978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).