2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline

C13H9BrCl2FN — CID 81270505

IUPAC2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
SMILESFc1ccc(CNc2ccc(Cl)cc2Br)c(Cl)c1
InChIInChI=1S/C13H9BrCl2FN/c14-11-5-9(15)2-4-13(11)18-7-8-1-3-10(17)6-12(8)16/h1-6,18H,7H2
InChIKeySVOIVWHEXFUEPT-UHFFFAOYSA-N
MW349.03 g/mol
LogP5.51
Rot. Bonds3

About 2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline

2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline (PubChem CID 81270505) has the molecular formula C13H9BrCl2FN and a molecular weight of 349.03 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
PubChem CID81270505
Molecular FormulaC13H9BrCl2FN
Molecular Weight349.03 g/mol
Exact Mass346.93
IUPAC Name2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
SMILESFc1ccc(CNc2ccc(Cl)cc2Br)c(Cl)c1
InChIInChI=1S/C13H9BrCl2FN/c14-11-5-9(15)2-4-13(11)18-7-8-1-3-10(17)6-12(8)16/h1-6,18H,7H2
InChIKeySVOIVWHEXFUEPT-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

2,4-dibromo-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 63492584
2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
CID 107694491
N-[(2-bromo-4-fluorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 63491887
N-[(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 113470951
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 30051350
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
4-chloro-2-[(2-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 64920275
N-[(2-bromo-5-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381942
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65469947
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline (CID 81270505) is 2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline is Fc1ccc(CNc2ccc(Cl)cc2Br)c(Cl)c1.
What is the InChIKey of 2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline?
The InChIKey is SVOIVWHEXFUEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2FN/c14-11-5-9(15)2-4-13(11)18-7-8-1-3-10(17)6-12(8)16/h1-6,18H,7H2.
What are the key properties of 2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline?
2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline 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 2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline is sourced from PubChem (CID 81270505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).