(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol

C15H13Cl2F3N2O — CID 25253519

IUPAC(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol
SMILESCc1cncc([C@@](O)([C@@H](C)c2ccc(Cl)cc2Cl)C(F)(F)F)n1
InChIInChI=1S/C15H13Cl2F3N2O/c1-8-6-21-7-13(22-8)14(23,15(18,19)20)9(2)11-4-3-10(16)5-12(11)17/h3-7,9,23H,1-2H3/t9-,14-/m0/s1
InChIKeyJUTGBRNHUQUSEV-XPTSAGLGSA-N
MW365.18 g/mol
LogP4.65
Rot. Bonds3

About (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol

(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol (PubChem CID 25253519) has the molecular formula C15H13Cl2F3N2O and a molecular weight of 365.18 g/mol. Its IUPAC name is (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol
PubChem CID25253519
Molecular FormulaC15H13Cl2F3N2O
Molecular Weight365.18 g/mol
Exact Mass364.04
IUPAC Name(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol
SMILESCc1cncc([C@@](O)([C@@H](C)c2ccc(Cl)cc2Cl)C(F)(F)F)n1
InChIInChI=1S/C15H13Cl2F3N2O/c1-8-6-21-7-13(22-8)14(23,15(18,19)20)9(2)11-4-3-10(16)5-12(11)17/h3-7,9,23H,1-2H3/t9-,14-/m0/s1
InChIKeyJUTGBRNHUQUSEV-XPTSAGLGSA-N
XLogP4.65
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol
CID 25253517
3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid
CID 25254605
3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
CID 25253357
(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-quinolin-8-ylbutan-2-ol
CID 67023694
5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile
CID 57421247
3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-quinolin-3-ylbutan-2-ol
CID 25254142
2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid
CID 46940727
2-[4-[[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid
CID 59508740
2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol
CID 160749955
1-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-one
CID 152555395
3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 86629109
5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid
CID 59508708

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol?
The IUPAC name of (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol (CID 25253519) is (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol.
What is the SMILES notation for (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol?
The canonical SMILES for (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol is Cc1cncc([C@@](O)([C@@H](C)c2ccc(Cl)cc2Cl)C(F)(F)F)n1.
What is the InChIKey of (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol?
The InChIKey is JUTGBRNHUQUSEV-XPTSAGLGSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O/c1-8-6-21-7-13(22-8)14(23,15(18,19)20)9(2)11-4-3-10(16)5-12(11)17/h3-7,9,23H,1-2H3/t9-,14-/m0/s1.
What are the key properties of (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol?
(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol has a molecular weight of 365.18 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol is sourced from PubChem (CID 25253519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).