2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C19H20BrF4NO2 — CID 10151550

IUPAC2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccnc(Br)c1)C(F)(F)F
InChIInChI=1S/C19H20BrF4NO2/c1-17(2,14-9-13(21)4-5-15(14)27-3)11-18(26,19(22,23)24)10-12-6-7-25-16(20)8-12/h4-9,26H,10-11H2,1-3H3
InChIKeyGMEQBMRWYQQDNV-UHFFFAOYSA-N
MW450.27 g/mol
LogP5.20
Rot. Bonds6

About 2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 10151550) has the molecular formula C19H20BrF4NO2 and a molecular weight of 450.27 g/mol. Its IUPAC name is 2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID10151550
Molecular FormulaC19H20BrF4NO2
Molecular Weight450.27 g/mol
Exact Mass449.06
IUPAC Name2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccnc(Br)c1)C(F)(F)F
InChIInChI=1S/C19H20BrF4NO2/c1-17(2,14-9-13(21)4-5-15(14)27-3)11-18(26,19(22,23)24)10-12-6-7-25-16(20)8-12/h4-9,26H,10-11H2,1-3H3
InChIKeyGMEQBMRWYQQDNV-UHFFFAOYSA-N
XLogP5.20
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.27
LogP ≤ 55.20
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 2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of 2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 10151550) is 2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccnc(Br)c1)C(F)(F)F.
What is the InChIKey of 2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is GMEQBMRWYQQDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF4NO2/c1-17(2,14-9-13(21)4-5-15(14)27-3)11-18(26,19(22,23)24)10-12-6-7-25-16(20)8-12/h4-9,26H,10-11H2,1-3H3.
What are the key properties of 2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 450.27 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10151550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).