6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline

C13H10BrClFN — CID 170702598

IUPAC6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline
SMILESNc1c(Br)ccc(F)c1Cc1ccccc1Cl
InChIInChI=1S/C13H10BrClFN/c14-10-5-6-12(16)9(13(10)17)7-8-3-1-2-4-11(8)15/h1-6H,7,17H2
InChIKeyOUHQOWKTBHYWHB-UHFFFAOYSA-N
MW314.58 g/mol
LogP4.41
Rot. Bonds2

About 6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline

6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline (PubChem CID 170702598) has the molecular formula C13H10BrClFN and a molecular weight of 314.58 g/mol. Its IUPAC name is 6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline
PubChem CID170702598
Molecular FormulaC13H10BrClFN
Molecular Weight314.58 g/mol
Exact Mass312.97
IUPAC Name6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline
SMILESNc1c(Br)ccc(F)c1Cc1ccccc1Cl
InChIInChI=1S/C13H10BrClFN/c14-10-5-6-12(16)9(13(10)17)7-8-3-1-2-4-11(8)15/h1-6H,7,17H2
InChIKeyOUHQOWKTBHYWHB-UHFFFAOYSA-N
XLogP4.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline?
The IUPAC name of 6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline (CID 170702598) is 6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline.
What is the SMILES notation for 6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline?
The canonical SMILES for 6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline is Nc1c(Br)ccc(F)c1Cc1ccccc1Cl.
What is the InChIKey of 6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline?
The InChIKey is OUHQOWKTBHYWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFN/c14-10-5-6-12(16)9(13(10)17)7-8-3-1-2-4-11(8)15/h1-6H,7,17H2.
What are the key properties of 6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline?
6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline has a molecular weight of 314.58 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2-chlorophenyl)methyl]-3-fluoroaniline is sourced from PubChem (CID 170702598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).