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

C13H9Cl4NO — CID 63419363

IUPAC2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol
SMILESOc1ccc(CNc2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C13H9Cl4NO/c14-8-4-10(16)12(5-9(8)15)18-6-7-1-2-13(19)11(17)3-7/h1-5,18-19H,6H2
InChIKeyNIAFZRCXQSAQGC-UHFFFAOYSA-N
MW337.03 g/mol
LogP5.62
Rot. Bonds3

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

2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol (PubChem CID 63419363) has the molecular formula C13H9Cl4NO and a molecular weight of 337.03 g/mol. Its IUPAC name is 2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol
PubChem CID63419363
Molecular FormulaC13H9Cl4NO
Molecular Weight337.03 g/mol
Exact Mass334.94
IUPAC Name2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol
SMILESOc1ccc(CNc2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C13H9Cl4NO/c14-8-4-10(16)12(5-9(8)15)18-6-7-1-2-13(19)11(17)3-7/h1-5,18-19H,6H2
InChIKeyNIAFZRCXQSAQGC-UHFFFAOYSA-N
XLogP5.62
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.03
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4,5-trichloroanilino)methyl]phenol
CID 28536282
2-chloro-4-(hydrazinylmethyl)phenol
CID 45120147
4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
CID 43685816
2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline
CID 63419324
2-chloro-4-[(2,2-dimethylhydrazinyl)methyl]phenol
CID 83003612
2-chloro-4-[(2-chloro-4,6-difluoroanilino)methyl]phenol
CID 83081707
5-[(2,5-dichloro-4-methylanilino)methyl]-2-methoxyphenol
CID 104726290
2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037484
2,4,5-trichloro-N-(furan-3-ylmethyl)aniline
CID 63203660
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992
4-[(5-bromo-2-chloroanilino)methyl]-2-fluorophenol
CID 107685767
4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
CID 113451871

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol?
The IUPAC name of 2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol (CID 63419363) is 2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol.
What is the SMILES notation for 2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol?
The canonical SMILES for 2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol is Oc1ccc(CNc2cc(Cl)c(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol?
The InChIKey is NIAFZRCXQSAQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl4NO/c14-8-4-10(16)12(5-9(8)15)18-6-7-1-2-13(19)11(17)3-7/h1-5,18-19H,6H2.
What are the key properties of 2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol?
2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol has a molecular weight of 337.03 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol is sourced from PubChem (CID 63419363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).