ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate

C19H23F4N3O4 — CID 139793211

IUPACethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H23F4N3O4/c1-5-30-15(27)16(2,3)17(4,28)19(22,23)18(29,9-26-11-24-10-25-26)13-7-6-12(20)8-14(13)21/h6-8,10-11,28-29H,5,9H2,1-4H3
InChIKeyKNUPAFWGZLSCTN-UHFFFAOYSA-N
MW433.40 g/mol
LogP2.42
Rot. Bonds8

About ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate

ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate (PubChem CID 139793211) has the molecular formula C19H23F4N3O4 and a molecular weight of 433.40 g/mol. Its IUPAC name is ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate
PubChem CID139793211
Molecular FormulaC19H23F4N3O4
Molecular Weight433.40 g/mol
Exact Mass433.16
IUPAC Nameethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H23F4N3O4/c1-5-30-15(27)16(2,3)17(4,28)19(22,23)18(29,9-26-11-24-10-25-26)13-7-6-12(20)8-14(13)21/h6-8,10-11,28-29H,5,9H2,1-4H3
InChIKeyKNUPAFWGZLSCTN-UHFFFAOYSA-N
XLogP2.42
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816852
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
2-(2,4-difluorophenyl)-1,1-difluoro-1-(4-methylphenyl)sulfanyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10596945
1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole
CID 71188915
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10717458
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 118524666

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate?
The IUPAC name of ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate (CID 139793211) is ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate.
What is the SMILES notation for ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate?
The canonical SMILES for ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate is CCOC(=O)C(C)(C)C(C)(O)C(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate?
The InChIKey is KNUPAFWGZLSCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N3O4/c1-5-30-15(27)16(2,3)17(4,28)19(22,23)18(29,9-26-11-24-10-25-26)13-7-6-12(20)8-14(13)21/h6-8,10-11,28-29H,5,9H2,1-4H3.
What are the key properties of ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate?
ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate has a molecular weight of 433.40 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate is sourced from PubChem (CID 139793211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).