4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol

C14H15ClF4N4O3 — CID 159702476

IUPAC4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol
SMILESCOc1nnc(C(F)F)cc1CCl.COc1nnc(C(F)F)cc1CO
InChIInChI=1S/C7H7ClF2N2O.C7H8F2N2O2/c1-13-7-4(3-8)2-5(6(9)10)11-12-7;1-13-7-4(3-12)2-5(6(8)9)10-11-7/h2,6H,3H2,1H3;2,6,12H,3H2,1H3
InChIKeyMXUKHFWWSDPNBQ-UHFFFAOYSA-N
MW398.74 g/mol
LogP3.08
Rot. Bonds6

About 4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol

4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol (PubChem CID 159702476) has the molecular formula C14H15ClF4N4O3 and a molecular weight of 398.74 g/mol. Its IUPAC name is 4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol.

Molecular Properties

Compound Name4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol
PubChem CID159702476
Molecular FormulaC14H15ClF4N4O3
Molecular Weight398.74 g/mol
Exact Mass398.08
IUPAC Name4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol
SMILESCOc1nnc(C(F)F)cc1CCl.COc1nnc(C(F)F)cc1CO
InChIInChI=1S/C7H7ClF2N2O.C7H8F2N2O2/c1-13-7-4(3-8)2-5(6(9)10)11-12-7;1-13-7-4(3-12)2-5(6(8)9)10-11-7/h2,6H,3H2,1H3;2,6,12H,3H2,1H3
InChIKeyMXUKHFWWSDPNBQ-UHFFFAOYSA-N
XLogP3.08
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.74
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol?
The IUPAC name of 4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol (CID 159702476) is 4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol.
What is the SMILES notation for 4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol?
The canonical SMILES for 4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol is COc1nnc(C(F)F)cc1CCl.COc1nnc(C(F)F)cc1CO.
What is the InChIKey of 4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol?
The InChIKey is MXUKHFWWSDPNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2N2O.C7H8F2N2O2/c1-13-7-4(3-8)2-5(6(9)10)11-12-7;1-13-7-4(3-12)2-5(6(8)9)10-11-7/h2,6H,3H2,1H3;2,6,12H,3H2,1H3.
What are the key properties of 4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol?
4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol has a molecular weight of 398.74 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6-(difluoromethyl)-3-methoxypyridazine;[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methanol is sourced from PubChem (CID 159702476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).