N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline

C13H7BrClF4N — CID 106263674

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2c(F)ccc(Br)c2F)c(Cl)c1
InChIInChI=1S/C13H7BrClF4N/c14-8-1-2-10(17)7(12(8)19)5-20-13-9(15)3-6(16)4-11(13)18/h1-4,20H,5H2
InChIKeyJQLNIPSMJRXJBI-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.27
Rot. Bonds3

About N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline (PubChem CID 106263674) has the molecular formula C13H7BrClF4N and a molecular weight of 368.56 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline
PubChem CID106263674
Molecular FormulaC13H7BrClF4N
Molecular Weight368.56 g/mol
Exact Mass366.94
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2c(F)ccc(Br)c2F)c(Cl)c1
InChIInChI=1S/C13H7BrClF4N/c14-8-1-2-10(17)7(12(8)19)5-20-13-9(15)3-6(16)4-11(13)18/h1-4,20H,5H2
InChIKeyJQLNIPSMJRXJBI-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.27
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

2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,6-difluoroaniline
CID 83082114
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,6-dimethylaniline
CID 106263172
N-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dichloroaniline
CID 106263110
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263145
4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline
CID 106263519
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4,6-difluoroaniline
CID 83081309
5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263798
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline
CID 83081174
2-chloro-N-[(3-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline
CID 112749366
2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline
CID 114841541
2-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylaniline
CID 106263661

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline (CID 106263674) is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline is Fc1cc(F)c(NCc2c(F)ccc(Br)c2F)c(Cl)c1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline?
The InChIKey is JQLNIPSMJRXJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF4N/c14-8-1-2-10(17)7(12(8)19)5-20-13-9(15)3-6(16)4-11(13)18/h1-4,20H,5H2.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline?
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline has a molecular weight of 368.56 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline is sourced from PubChem (CID 106263674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).