4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol

C18H16Cl2F3NO — CID 25253055

IUPAC4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol
SMILESOC(c1cccnc1)(C(CC1CC1)c1ccc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C18H16Cl2F3NO/c19-13-5-6-14(16(20)9-13)15(8-11-3-4-11)17(25,18(21,22)23)12-2-1-7-24-10-12/h1-2,5-7,9-11,15,25H,3-4,8H2
InChIKeyJYFGOPCMGYIYIP-UHFFFAOYSA-N
MW390.23 g/mol
LogP5.72
Rot. Bonds5

About 4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol

4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol (PubChem CID 25253055) has the molecular formula C18H16Cl2F3NO and a molecular weight of 390.23 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol.

Molecular Properties

Compound Name4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol
PubChem CID25253055
Molecular FormulaC18H16Cl2F3NO
Molecular Weight390.23 g/mol
Exact Mass389.06
IUPAC Name4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol
SMILESOC(c1cccnc1)(C(CC1CC1)c1ccc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C18H16Cl2F3NO/c19-13-5-6-14(16(20)9-13)15(8-11-3-4-11)17(25,18(21,22)23)12-2-1-7-24-10-12/h1-2,5-7,9-11,15,25H,3-4,8H2
InChIKeyJYFGOPCMGYIYIP-UHFFFAOYSA-N
XLogP5.72
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.23
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol?
The IUPAC name of 4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol (CID 25253055) is 4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol.
What is the SMILES notation for 4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol?
The canonical SMILES for 4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol is OC(c1cccnc1)(C(CC1CC1)c1ccc(Cl)cc1Cl)C(F)(F)F.
What is the InChIKey of 4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol?
The InChIKey is JYFGOPCMGYIYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3NO/c19-13-5-6-14(16(20)9-13)15(8-11-3-4-11)17(25,18(21,22)23)12-2-1-7-24-10-12/h1-2,5-7,9-11,15,25H,3-4,8H2.
What are the key properties of 4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol?
4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol has a molecular weight of 390.23 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol is sourced from PubChem (CID 25253055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).