4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol

C14H11Cl4NO2 — CID 104663741

IUPAC4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol
SMILESCOc1cc(Cl)cc(CNc2cc(Cl)c(Cl)cc2Cl)c1O
InChIInChI=1S/C14H11Cl4NO2/c1-21-13-3-8(15)2-7(14(13)20)6-19-12-5-10(17)9(16)4-11(12)18/h2-5,19-20H,6H2,1H3
InChIKeyIMAYJSUMJSGVFW-UHFFFAOYSA-N
MW367.06 g/mol
LogP5.63
Rot. Bonds4

About 4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol

4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol (PubChem CID 104663741) has the molecular formula C14H11Cl4NO2 and a molecular weight of 367.06 g/mol. Its IUPAC name is 4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol
PubChem CID104663741
Molecular FormulaC14H11Cl4NO2
Molecular Weight367.06 g/mol
Exact Mass364.95
IUPAC Name4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol
SMILESCOc1cc(Cl)cc(CNc2cc(Cl)c(Cl)cc2Cl)c1O
InChIInChI=1S/C14H11Cl4NO2/c1-21-13-3-8(15)2-7(14(13)20)6-19-12-5-10(17)9(16)4-11(12)18/h2-5,19-20H,6H2,1H3
InChIKeyIMAYJSUMJSGVFW-UHFFFAOYSA-N
XLogP5.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.06
LogP ≤ 55.63
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-chloro-2-[(2,3-dichloroanilino)methyl]-6-methoxyphenol
CID 104663758
4-chloro-2-[(4-fluoro-2-methoxyanilino)methyl]-6-methoxyphenol
CID 104645918
4-chloro-2-[(4-chloro-3-methoxyanilino)methyl]-6-methoxyphenol
CID 107272138
4-chloro-2-methoxy-6-[(2-methylbut-3-yn-2-ylamino)methyl]phenol
CID 113438659
2,4-dichloro-6-[(2,4-dimethoxyanilino)methyl]phenol
CID 29274459
2-[(2,5-dichloro-4-methylanilino)methyl]-6-methoxyphenol
CID 104726382
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 104663974
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
CID 104646075
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
CID 113438661
N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
CID 43324015
4-chloro-2-methoxy-6-[[(1-methylpyrazol-3-yl)amino]methyl]phenol
CID 104646482
2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol
CID 104775725

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol?
The IUPAC name of 4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol (CID 104663741) is 4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol?
The canonical SMILES for 4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol is COc1cc(Cl)cc(CNc2cc(Cl)c(Cl)cc2Cl)c1O.
What is the InChIKey of 4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol?
The InChIKey is IMAYJSUMJSGVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl4NO2/c1-21-13-3-8(15)2-7(14(13)20)6-19-12-5-10(17)9(16)4-11(12)18/h2-5,19-20H,6H2,1H3.
What are the key properties of 4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol?
4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol has a molecular weight of 367.06 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol is sourced from PubChem (CID 104663741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).