3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol

C16H14Cl2F3NO2 — CID 25254449

IUPAC3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
SMILESCC(c1ccc(CO)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H14Cl2F3NO2/c1-9(12-3-2-10(8-23)6-13(12)17)15(24,16(19,20)21)11-4-5-22-14(18)7-11/h2-7,9,23-24H,8H2,1H3
InChIKeyORFSLHLRWXMAJM-UHFFFAOYSA-N
MW380.19 g/mol
LogP4.43
Rot. Bonds4

About 3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol

3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol (PubChem CID 25254449) has the molecular formula C16H14Cl2F3NO2 and a molecular weight of 380.19 g/mol. Its IUPAC name is 3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
PubChem CID25254449
Molecular FormulaC16H14Cl2F3NO2
Molecular Weight380.19 g/mol
Exact Mass379.04
IUPAC Name3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
SMILESCC(c1ccc(CO)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H14Cl2F3NO2/c1-9(12-3-2-10(8-23)6-13(12)17)15(24,16(19,20)21)11-4-5-22-14(18)7-11/h2-7,9,23-24H,8H2,1H3
InChIKeyORFSLHLRWXMAJM-UHFFFAOYSA-N
XLogP4.43
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.43
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 3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol (CID 25254449) is 3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol is CC(c1ccc(CO)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is ORFSLHLRWXMAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3NO2/c1-9(12-3-2-10(8-23)6-13(12)17)15(24,16(19,20)21)11-4-5-22-14(18)7-11/h2-7,9,23-24H,8H2,1H3.
What are the key properties of 3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 380.19 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(hydroxymethyl)phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 25254449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).