2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol

C18H18ClF4NO2 — CID 10216036

IUPAC2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol
SMILESCC(C)(CC(O)(Cc1ccnc(Cl)c1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C18H18ClF4NO2/c1-16(2,13-8-12(20)3-4-14(13)25)10-17(26,18(21,22)23)9-11-5-6-24-15(19)7-11/h3-8,25-26H,9-10H2,1-2H3
InChIKeyJHVUZNHBPRRJBX-UHFFFAOYSA-N
MW391.79 g/mol
LogP4.78
Rot. Bonds5

About 2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol

2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol (PubChem CID 10216036) has the molecular formula C18H18ClF4NO2 and a molecular weight of 391.79 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol
PubChem CID10216036
Molecular FormulaC18H18ClF4NO2
Molecular Weight391.79 g/mol
Exact Mass391.10
IUPAC Name2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol
SMILESCC(C)(CC(O)(Cc1ccnc(Cl)c1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C18H18ClF4NO2/c1-16(2,13-8-12(20)3-4-14(13)25)10-17(26,18(21,22)23)9-11-5-6-24-15(19)7-11/h3-8,25-26H,9-10H2,1-2H3
InChIKeyJHVUZNHBPRRJBX-UHFFFAOYSA-N
XLogP4.78
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 54.78
H-Bond Donors ≤ 52
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-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol?
The IUPAC name of 2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol (CID 10216036) is 2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol.
What is the SMILES notation for 2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol?
The canonical SMILES for 2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol is CC(C)(CC(O)(Cc1ccnc(Cl)c1)C(F)(F)F)c1cc(F)ccc1O.
What is the InChIKey of 2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol?
The InChIKey is JHVUZNHBPRRJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF4NO2/c1-16(2,13-8-12(20)3-4-14(13)25)10-17(26,18(21,22)23)9-11-5-6-24-15(19)7-11/h3-8,25-26H,9-10H2,1-2H3.
What are the key properties of 2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol?
2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol has a molecular weight of 391.79 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-pyridinyl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol is sourced from PubChem (CID 10216036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).