4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline

C14H11BrClF2NO — CID 107609933

IUPAC4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
SMILESCOc1cccc(Cl)c1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C14H11BrClF2NO/c1-20-14-4-2-3-10(16)8(14)7-19-13-6-11(17)9(15)5-12(13)18/h2-6,19H,7H2,1H3
InChIKeyUQDOGMYWIJTILI-UHFFFAOYSA-N
MW362.60 g/mol
LogP5.00
Rot. Bonds4

About 4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline

4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline (PubChem CID 107609933) has the molecular formula C14H11BrClF2NO and a molecular weight of 362.60 g/mol. Its IUPAC name is 4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
PubChem CID107609933
Molecular FormulaC14H11BrClF2NO
Molecular Weight362.60 g/mol
Exact Mass360.97
IUPAC Name4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
SMILESCOc1cccc(Cl)c1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C14H11BrClF2NO/c1-20-14-4-2-3-10(16)8(14)7-19-13-6-11(17)9(15)5-12(13)18/h2-6,19H,7H2,1H3
InChIKeyUQDOGMYWIJTILI-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 104815678
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-fluoroaniline
CID 104815657
N-[(2-chloro-6-methoxyphenyl)methyl]-2,4,6-trifluoroaniline
CID 104816030
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609950
3-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-methylaniline
CID 107630358
1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103291747
4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 107609889
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 104815682
4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-2-iodoaniline
CID 107632429
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
CID 103292612
3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
CID 103291779

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline (CID 107609933) is 4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline is COc1cccc(Cl)c1CNc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline?
The InChIKey is UQDOGMYWIJTILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF2NO/c1-20-14-4-2-3-10(16)8(14)7-19-13-6-11(17)9(15)5-12(13)18/h2-6,19H,7H2,1H3.
What are the key properties of 4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline?
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline has a molecular weight of 362.60 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline is sourced from PubChem (CID 107609933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).