3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol

C16H13Cl2F4NO2 — CID 25253665

IUPAC3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
SMILESCOc1cc(C(O)(C(C)c2ccc(F)cc2Cl)C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C16H13Cl2F4NO2/c1-8(11-4-3-10(19)7-12(11)17)15(24,16(20,21)22)9-5-13(18)23-14(6-9)25-2/h3-8,24H,1-2H3
InChIKeyHIJJJMKHJBECJI-UHFFFAOYSA-N
MW398.18 g/mol
LogP5.09
Rot. Bonds4

About 3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol

3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol (PubChem CID 25253665) has the molecular formula C16H13Cl2F4NO2 and a molecular weight of 398.18 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
PubChem CID25253665
Molecular FormulaC16H13Cl2F4NO2
Molecular Weight398.18 g/mol
Exact Mass397.03
IUPAC Name3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
SMILESCOc1cc(C(O)(C(C)c2ccc(F)cc2Cl)C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C16H13Cl2F4NO2/c1-8(11-4-3-10(19)7-12(11)17)15(24,16(20,21)22)9-5-13(18)23-14(6-9)25-2/h3-8,24H,1-2H3
InChIKeyHIJJJMKHJBECJI-UHFFFAOYSA-N
XLogP5.09
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.18
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol (CID 25253665) is 3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol is COc1cc(C(O)(C(C)c2ccc(F)cc2Cl)C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is HIJJJMKHJBECJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F4NO2/c1-8(11-4-3-10(19)7-12(11)17)15(24,16(20,21)22)9-5-13(18)23-14(6-9)25-2/h3-8,24H,1-2H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 398.18 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-methoxy-4-pyridinyl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 25253665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).