N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline

C13H9BrCl2FN — CID 83236223

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
SMILESFc1cc(Cl)ccc1NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H9BrCl2FN/c14-10-5-8(1-3-11(10)16)7-18-13-4-2-9(15)6-12(13)17/h1-6,18H,7H2
InChIKeyDFKMOOBBMWIVFQ-UHFFFAOYSA-N
MW349.03 g/mol
LogP5.51
Rot. Bonds3

About N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline

N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline (PubChem CID 83236223) has the molecular formula C13H9BrCl2FN and a molecular weight of 349.03 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
PubChem CID83236223
Molecular FormulaC13H9BrCl2FN
Molecular Weight349.03 g/mol
Exact Mass346.93
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
SMILESFc1cc(Cl)ccc1NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H9BrCl2FN/c14-10-5-8(1-3-11(10)16)7-18-13-4-2-9(15)6-12(13)17/h1-6,18H,7H2
InChIKeyDFKMOOBBMWIVFQ-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.03
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methylaniline
CID 83235178
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methylaniline
CID 83235718
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
N-[(3-bromo-4-chlorophenyl)methyl]-4-fluoro-2-methylaniline
CID 83235362
4-chloro-2-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120578
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
N-[(3-bromo-4-chlorophenyl)methyl]-3-fluoro-2-methylaniline
CID 83229913
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methoxyaniline
CID 83235721
4-chloro-N-[(3,5-dichlorophenyl)methyl]-2-fluoroaniline
CID 60789911
4-chloro-2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645041
4-chloro-2-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 43229744

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline (CID 83236223) is N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline is Fc1cc(Cl)ccc1NCc1ccc(Cl)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline?
The InChIKey is DFKMOOBBMWIVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2FN/c14-10-5-8(1-3-11(10)16)7-18-13-4-2-9(15)6-12(13)17/h1-6,18H,7H2.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline?
N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline has a molecular weight of 349.03 g/mol, XLogP of 5.51, 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]-4-chloro-2-fluoroaniline is sourced from PubChem (CID 83236223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).