[1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate

C22H19F4N3O3 — CID 134294493

IUPAC[1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate
SMILESCC(=O)OC(Cn1cncn1)(c1ccc(C)cc1F)C1(Oc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C22H19F4N3O3/c1-13-3-4-16(17(24)7-13)22(31-14(2)30,10-29-12-27-11-28-29)21(5-6-21)32-20-18(25)8-15(23)9-19(20)26/h3-4,7-9,11-12H,5-6,10H2,1-2H3
InChIKeyJHKQYKHZEFFCLG-UHFFFAOYSA-N
MW449.40 g/mol
LogP4.21
Rot. Bonds7

About [1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate

[1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate (PubChem CID 134294493) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is [1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate.

Molecular Properties

Compound Name[1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate
PubChem CID134294493
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC Name[1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate
SMILESCC(=O)OC(Cn1cncn1)(c1ccc(C)cc1F)C1(Oc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C22H19F4N3O3/c1-13-3-4-16(17(24)7-13)22(31-14(2)30,10-29-12-27-11-28-29)21(5-6-21)32-20-18(25)8-15(23)9-19(20)26/h3-4,7-9,11-12H,5-6,10H2,1-2H3
InChIKeyJHKQYKHZEFFCLG-UHFFFAOYSA-N
XLogP4.21
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethanol
CID 122589725
[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate
CID 21459695
[(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate
CID 10089691
(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
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
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
2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate
CID 19593122
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate?
The IUPAC name of [1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate (CID 134294493) is [1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate.
What is the SMILES notation for [1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate?
The canonical SMILES for [1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate is CC(=O)OC(Cn1cncn1)(c1ccc(C)cc1F)C1(Oc2c(F)cc(F)cc2F)CC1.
What is the InChIKey of [1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate?
The InChIKey is JHKQYKHZEFFCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c1-13-3-4-16(17(24)7-13)22(31-14(2)30,10-29-12-27-11-28-29)21(5-6-21)32-20-18(25)8-15(23)9-19(20)26/h3-4,7-9,11-12H,5-6,10H2,1-2H3.
What are the key properties of [1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate?
[1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate has a molecular weight of 449.40 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethyl] acetate is sourced from PubChem (CID 134294493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).