5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline

C13H9BrClF2N — CID 102852740

IUPAC5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C13H9BrClF2N/c14-10-5-13(12(17)6-11(10)16)18-7-8-1-3-9(15)4-2-8/h1-6,18H,7H2
InChIKeyPIYIRVHWKNZPKS-UHFFFAOYSA-N
MW332.58 g/mol
LogP4.99
Rot. Bonds3

About 5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline

5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline (PubChem CID 102852740) has the molecular formula C13H9BrClF2N and a molecular weight of 332.58 g/mol. Its IUPAC name is 5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
PubChem CID102852740
Molecular FormulaC13H9BrClF2N
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC Name5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C13H9BrClF2N/c14-10-5-13(12(17)6-11(10)16)18-7-8-1-3-9(15)4-2-8/h1-6,18H,7H2
InChIKeyPIYIRVHWKNZPKS-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102853232
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
CID 107686072
5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
CID 102847184
5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 102852974
N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline
CID 62815003
5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263798
5-[(4-chlorophenyl)methylamino]-2,4-difluorobenzamide
CID 43673715
4-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 43438420
5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline
CID 102912272
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline (CID 102852740) is 5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline is Fc1cc(F)c(NCc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline?
The InChIKey is PIYIRVHWKNZPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2N/c14-10-5-13(12(17)6-11(10)16)18-7-8-1-3-9(15)4-2-8/h1-6,18H,7H2.
What are the key properties of 5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline?
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline has a molecular weight of 332.58 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 102852740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).