N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline

C13H9BrClF2N — CID 114076366

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline
SMILESFc1ccc(F)c(NCc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C13H9BrClF2N/c14-10-3-1-8(5-11(10)15)7-18-13-6-9(16)2-4-12(13)17/h1-6,18H,7H2
InChIKeyGSXXOFBCVPUPIN-UHFFFAOYSA-N
MW332.58 g/mol
LogP4.99
Rot. Bonds3

About N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline

N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline (PubChem CID 114076366) has the molecular formula C13H9BrClF2N and a molecular weight of 332.58 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline
PubChem CID114076366
Molecular FormulaC13H9BrClF2N
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline
SMILESFc1ccc(F)c(NCc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C13H9BrClF2N/c14-10-3-1-8(5-11(10)15)7-18-13-6-9(16)2-4-12(13)17/h1-6,18H,7H2
InChIKeyGSXXOFBCVPUPIN-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

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Related Compounds

2-bromo-4-[(2,5-difluoroanilino)methyl]phenol
CID 63045325
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-[(2-bromo-5-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381942
4-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-2-chloroaniline
CID 114076417
[4-[(2,5-difluoroanilino)methyl]phenyl]methanol
CID 110006440
N-[[4-(aminomethyl)phenyl]methyl]-2,5-difluoroaniline
CID 115213122
2-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-5-methylaniline
CID 114076624
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-difluoroaniline
CID 28614019
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 83236223
N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline
CID 114258545

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline (CID 114076366) is N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline is Fc1ccc(F)c(NCc2ccc(Br)c(Cl)c2)c1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline?
The InChIKey is GSXXOFBCVPUPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2N/c14-10-3-1-8(5-11(10)15)7-18-13-6-9(16)2-4-12(13)17/h1-6,18H,7H2.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline?
N-[(4-bromo-3-chlorophenyl)methyl]-2,5-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 N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline is sourced from PubChem (CID 114076366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).