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

C13H9BrCl2FN — CID 28515246

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline
SMILESFc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1Br
InChIInChI=1S/C13H9BrCl2FN/c14-12-3-8(1-2-13(12)17)7-18-11-5-9(15)4-10(16)6-11/h1-6,18H,7H2
InChIKeyFROUPNZAXHEKBT-UHFFFAOYSA-N
MW349.03 g/mol
LogP5.51
Rot. Bonds3

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

N-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline (PubChem CID 28515246) has the molecular formula C13H9BrCl2FN and a molecular weight of 349.03 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline
PubChem CID28515246
Molecular FormulaC13H9BrCl2FN
Molecular Weight349.03 g/mol
Exact Mass346.93
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline
SMILESFc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1Br
InChIInChI=1S/C13H9BrCl2FN/c14-12-3-8(1-2-13(12)17)7-18-11-5-9(15)4-10(16)6-11/h1-6,18H,7H2
InChIKeyFROUPNZAXHEKBT-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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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline (CID 28515246) is N-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline is Fc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline?
The InChIKey is FROUPNZAXHEKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2FN/c14-12-3-8(1-2-13(12)17)7-18-11-5-9(15)4-10(16)6-11/h1-6,18H,7H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-3,5-dichloroaniline 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-fluorophenyl)methyl]-3,5-dichloroaniline is sourced from PubChem (CID 28515246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).