2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol

C14H12BrClFNO2 — CID 104775725

IUPAC2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol
SMILESCOc1cc(Cl)cc(CNc2ccc(F)c(Br)c2)c1O
InChIInChI=1S/C14H12BrClFNO2/c1-20-13-5-9(16)4-8(14(13)19)7-18-10-2-3-12(17)11(15)6-10/h2-6,18-19H,7H2,1H3
InChIKeySJZAKRAAPXPOGQ-UHFFFAOYSA-N
MW360.61 g/mol
LogP4.57
Rot. Bonds4

About 2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol

2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol (PubChem CID 104775725) has the molecular formula C14H12BrClFNO2 and a molecular weight of 360.61 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol.

Molecular Properties

Compound Name2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol
PubChem CID104775725
Molecular FormulaC14H12BrClFNO2
Molecular Weight360.61 g/mol
Exact Mass358.97
IUPAC Name2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol
SMILESCOc1cc(Cl)cc(CNc2ccc(F)c(Br)c2)c1O
InChIInChI=1S/C14H12BrClFNO2/c1-20-13-5-9(16)4-8(14(13)19)7-18-10-2-3-12(17)11(15)6-10/h2-6,18-19H,7H2,1H3
InChIKeySJZAKRAAPXPOGQ-UHFFFAOYSA-N
XLogP4.57
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.61
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(4-chloro-3-methoxyanilino)methyl]-6-methoxyphenol
CID 107272138
4-chloro-2-[(4-fluoro-2-methoxyanilino)methyl]-6-methoxyphenol
CID 104645918
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
CID 114842580
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline
CID 1378381
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 43410818
5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-ethylpyridin-2-one
CID 104663834
4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol
CID 104663741
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
N-[(2,5-dichlorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 65315852
3-bromo-4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 104775708
2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
CID 55119072

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol?
The IUPAC name of 2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol (CID 104775725) is 2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol.
What is the SMILES notation for 2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol?
The canonical SMILES for 2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol is COc1cc(Cl)cc(CNc2ccc(F)c(Br)c2)c1O.
What is the InChIKey of 2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol?
The InChIKey is SJZAKRAAPXPOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNO2/c1-20-13-5-9(16)4-8(14(13)19)7-18-10-2-3-12(17)11(15)6-10/h2-6,18-19H,7H2,1H3.
What are the key properties of 2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol?
2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol has a molecular weight of 360.61 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol is sourced from PubChem (CID 104775725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).