2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol

C14H12BrF2NO2 — CID 102852747

IUPAC2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2cc(Br)c(F)cc2F)c1O
InChIInChI=1S/C14H12BrF2NO2/c1-20-13-4-2-3-8(14(13)19)7-18-12-5-9(15)10(16)6-11(12)17/h2-6,18-19H,7H2,1H3
InChIKeyVTCVBFZOFLDWSP-UHFFFAOYSA-N
MW344.16 g/mol
LogP4.05
Rot. Bonds4

About 2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol

2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol (PubChem CID 102852747) has the molecular formula C14H12BrF2NO2 and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol
PubChem CID102852747
Molecular FormulaC14H12BrF2NO2
Molecular Weight344.16 g/mol
Exact Mass343.00
IUPAC Name2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2cc(Br)c(F)cc2F)c1O
InChIInChI=1S/C14H12BrF2NO2/c1-20-13-4-2-3-8(14(13)19)7-18-12-5-9(15)10(16)6-11(12)17/h2-6,18-19H,7H2,1H3
InChIKeyVTCVBFZOFLDWSP-UHFFFAOYSA-N
XLogP4.05
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609950
5-bromo-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylaniline
CID 107592012
2-[(4-bromo-2-chloroanilino)methyl]-6-methoxyphenol
CID 43347281
5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 82015186
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
2-bromo-6-[(2-fluoro-5-methylanilino)methyl]phenol
CID 61390509
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609933
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
2-[[(3,5-dibromo-2-pyridinyl)amino]methyl]-6-methoxyphenol
CID 662389
2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol
CID 62810492
2-[(2-chloro-5-methylanilino)methyl]-6-methoxyphenol
CID 103880785

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol?
The IUPAC name of 2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol (CID 102852747) is 2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol?
The canonical SMILES for 2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol is COc1cccc(CNc2cc(Br)c(F)cc2F)c1O.
What is the InChIKey of 2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol?
The InChIKey is VTCVBFZOFLDWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO2/c1-20-13-4-2-3-8(14(13)19)7-18-12-5-9(15)10(16)6-11(12)17/h2-6,18-19H,7H2,1H3.
What are the key properties of 2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol?
2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol has a molecular weight of 344.16 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol is sourced from PubChem (CID 102852747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).