4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C14H13Cl2FN2O2 — CID 107572749

IUPAC4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CNc2cc(Cl)c(F)c(Cl)c2)c1O
InChIInChI=1S/C14H13Cl2FN2O2/c1-7-14(21)10(8(6-20)4-18-7)5-19-9-2-11(15)13(17)12(16)3-9/h2-4,19-21H,5-6H2,1H3
InChIKeyOTJHHYMJYFSBCU-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.65
Rot. Bonds4

About 4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 107572749) has the molecular formula C14H13Cl2FN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID107572749
Molecular FormulaC14H13Cl2FN2O2
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Name4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CNc2cc(Cl)c(F)c(Cl)c2)c1O
InChIInChI=1S/C14H13Cl2FN2O2/c1-7-14(21)10(8(6-20)4-18-7)5-19-9-2-11(15)13(17)12(16)3-9/h2-4,19-21H,5-6H2,1H3
InChIKeyOTJHHYMJYFSBCU-UHFFFAOYSA-N
XLogP3.65
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 107572749) is 4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(CNc2cc(Cl)c(F)c(Cl)c2)c1O.
What is the InChIKey of 4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is OTJHHYMJYFSBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN2O2/c1-7-14(21)10(8(6-20)4-18-7)5-19-9-2-11(15)13(17)12(16)3-9/h2-4,19-21H,5-6H2,1H3.
What are the key properties of 4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 331.17 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 107572749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).