(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol

C19H14Cl2F3NO — CID 67023694

IUPAC(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol
SMILESC[C@@H](c1ccc(Cl)cc1Cl)[C@](O)(c1cccc2cccnc12)C(F)(F)F
InChIInChI=1S/C19H14Cl2F3NO/c1-11(14-8-7-13(20)10-16(14)21)18(26,19(22,23)24)15-6-2-4-12-5-3-9-25-17(12)15/h2-11,26H,1H3/t11-,18-/m0/s1
InChIKeySBIIOYFOFJZOLB-VOJFVSQTSA-N
MW400.23 g/mol
LogP6.10
Rot. Bonds3

About (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol

(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol (PubChem CID 67023694) has the molecular formula C19H14Cl2F3NO and a molecular weight of 400.23 g/mol. Its IUPAC name is (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol
PubChem CID67023694
Molecular FormulaC19H14Cl2F3NO
Molecular Weight400.23 g/mol
Exact Mass399.04
IUPAC Name(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol
SMILESC[C@@H](c1ccc(Cl)cc1Cl)[C@](O)(c1cccc2cccnc12)C(F)(F)F
InChIInChI=1S/C19H14Cl2F3NO/c1-11(14-8-7-13(20)10-16(14)21)18(26,19(22,23)24)15-6-2-4-12-5-3-9-25-17(12)15/h2-11,26H,1H3/t11-,18-/m0/s1
InChIKeySBIIOYFOFJZOLB-VOJFVSQTSA-N
XLogP6.10
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.23
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol?
The IUPAC name of (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol (CID 67023694) is (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol.
What is the SMILES notation for (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol?
The canonical SMILES for (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol is C[C@@H](c1ccc(Cl)cc1Cl)[C@](O)(c1cccc2cccnc12)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol?
The InChIKey is SBIIOYFOFJZOLB-VOJFVSQTSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO/c1-11(14-8-7-13(20)10-16(14)21)18(26,19(22,23)24)15-6-2-4-12-5-3-9-25-17(12)15/h2-11,26H,1H3/t11-,18-/m0/s1.
What are the key properties of (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol?
(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol has a molecular weight of 400.23 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol is sourced from PubChem (CID 67023694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).