[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate

C18H17F7O3 — CID 123312408

IUPAC[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(C=CC(F)(F)F)[C@H]1C(=O)OCc1c(F)c(F)c(CCO)c(F)c1F
InChIInChI=1S/C18H17F7O3/c1-17(2)10(3-5-18(23,24)25)11(17)16(27)28-7-9-14(21)12(19)8(4-6-26)13(20)15(9)22/h3,5,10-11,26H,4,6-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyQUXQVFJZVQTURW-DTIOYNMSSA-N
MW414.32 g/mol
LogP4.21
Rot. Bonds6

About [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate

[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 123312408) has the molecular formula C18H17F7O3 and a molecular weight of 414.32 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID123312408
Molecular FormulaC18H17F7O3
Molecular Weight414.32 g/mol
Exact Mass414.11
IUPAC Name[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(C=CC(F)(F)F)[C@H]1C(=O)OCc1c(F)c(F)c(CCO)c(F)c1F
InChIInChI=1S/C18H17F7O3/c1-17(2)10(3-5-18(23,24)25)11(17)16(27)28-7-9-14(21)12(19)8(4-6-26)13(20)15(9)22/h3,5,10-11,26H,4,6-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyQUXQVFJZVQTURW-DTIOYNMSSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2,3,5,6-tetrafluoro-4-(2-oxopropyl)phenyl]methyl (1S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
CID 56598103
[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 76660828
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 23730914
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 15515195
cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11738994
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 15515189
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 19351655
cis-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1S,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 150247491
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15510035
(2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88741315
trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154207375
trans-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139924676

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate (CID 123312408) is [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate is CC1(C)C(C=CC(F)(F)F)[C@H]1C(=O)OCc1c(F)c(F)c(CCO)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is QUXQVFJZVQTURW-DTIOYNMSSA-N. The full InChI is InChI=1S/C18H17F7O3/c1-17(2)10(3-5-18(23,24)25)11(17)16(27)28-7-9-14(21)12(19)8(4-6-26)13(20)15(9)22/h3,5,10-11,26H,4,6-7H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate?
[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 414.32 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl (1R)-2,2-dimethyl-3-(3,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 123312408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).