2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol

C13H9Cl3FNO — CID 107527486

IUPAC2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1cc(F)ccc1Cl
InChIInChI=1S/C13H9Cl3FNO/c14-8-3-7(13(19)11(16)4-8)6-18-12-5-9(17)1-2-10(12)15/h1-5,18-19H,6H2
InChIKeyXJEYNHXGZVFAPX-UHFFFAOYSA-N
MW320.58 g/mol
LogP5.10
Rot. Bonds3

About 2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol

2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol (PubChem CID 107527486) has the molecular formula C13H9Cl3FNO and a molecular weight of 320.58 g/mol. Its IUPAC name is 2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol
PubChem CID107527486
Molecular FormulaC13H9Cl3FNO
Molecular Weight320.58 g/mol
Exact Mass318.97
IUPAC Name2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1cc(F)ccc1Cl
InChIInChI=1S/C13H9Cl3FNO/c14-8-3-7(13(19)11(16)4-8)6-18-12-5-9(17)1-2-10(12)15/h1-5,18-19H,6H2
InChIKeyXJEYNHXGZVFAPX-UHFFFAOYSA-N
XLogP5.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.58
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 29079835
2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol
CID 43733779
2,4-dichloro-6-[(2,4-dimethylanilino)methyl]phenol
CID 28540840
2,4-dichloro-6-[(2-ethylanilino)methyl]phenol
CID 28525259
2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
CID 55119072
4-chloro-2-[(4-fluoro-2-methoxyanilino)methyl]-6-methoxyphenol
CID 104645918
2-chloro-N-[(3,5-difluorophenyl)methyl]-5-fluoroaniline
CID 107526967
2-chloro-N-[(2,4-dimethylphenyl)methyl]-5-fluoroaniline
CID 107527051
2,4-dichloro-6-[(2-propylanilino)methyl]phenol
CID 43687415
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728416
2,4-dichloro-6-[(2,4-dimethoxyanilino)methyl]phenol
CID 29274459
3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
CID 107528339

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol (CID 107527486) is 2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNc1cc(F)ccc1Cl.
What is the InChIKey of 2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol?
The InChIKey is XJEYNHXGZVFAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3FNO/c14-8-3-7(13(19)11(16)4-8)6-18-12-5-9(17)1-2-10(12)15/h1-5,18-19H,6H2.
What are the key properties of 2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol?
2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol has a molecular weight of 320.58 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol is sourced from PubChem (CID 107527486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).