3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol

C18H18Cl2F3NO — CID 25253358

IUPAC3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol
SMILESCCCC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(C)c1)C(F)(F)F
InChIInChI=1S/C18H18Cl2F3NO/c1-3-4-15(14-6-5-13(19)10-16(14)20)17(25,18(21,22)23)12-7-8-24-11(2)9-12/h5-10,15,25H,3-4H2,1-2H3
InChIKeyGQMSZEZQTAMSPH-UHFFFAOYSA-N
MW392.25 g/mol
LogP6.03
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol

3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol (PubChem CID 25253358) has the molecular formula C18H18Cl2F3NO and a molecular weight of 392.25 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol
PubChem CID25253358
Molecular FormulaC18H18Cl2F3NO
Molecular Weight392.25 g/mol
Exact Mass391.07
IUPAC Name3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol
SMILESCCCC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(C)c1)C(F)(F)F
InChIInChI=1S/C18H18Cl2F3NO/c1-3-4-15(14-6-5-13(19)10-16(14)20)17(25,18(21,22)23)12-7-8-24-11(2)9-12/h5-10,15,25H,3-4H2,1-2H3
InChIKeyGQMSZEZQTAMSPH-UHFFFAOYSA-N
XLogP6.03
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.25
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol?
The IUPAC name of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol (CID 25253358) is 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol is CCCC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(C)c1)C(F)(F)F.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol?
The InChIKey is GQMSZEZQTAMSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F3NO/c1-3-4-15(14-6-5-13(19)10-16(14)20)17(25,18(21,22)23)12-7-8-24-11(2)9-12/h5-10,15,25H,3-4H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol?
3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol has a molecular weight of 392.25 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)hexan-2-ol is sourced from PubChem (CID 25253358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).