[4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C17H14ClF7O3 — CID 88735594

IUPAC[4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OCc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C17H14ClF7O3/c1-15(2)9(6-12(18)16(20,21)22)13(15)14(26)27-7-8-3-4-10(19)11(5-8)28-17(23,24)25/h3-6,9,13H,7H2,1-2H3
InChIKeySXSCRFKFBWWZGB-UHFFFAOYSA-N
MW434.74 g/mol
LogP5.72
Rot. Bonds5

About [4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

[4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88735594) has the molecular formula C17H14ClF7O3 and a molecular weight of 434.74 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88735594
Molecular FormulaC17H14ClF7O3
Molecular Weight434.74 g/mol
Exact Mass434.05
IUPAC Name[4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OCc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C17H14ClF7O3/c1-15(2)9(6-12(18)16(20,21)22)13(15)14(26)27-7-8-3-4-10(19)11(5-8)28-17(23,24)25/h3-6,9,13H,7H2,1-2H3
InChIKeySXSCRFKFBWWZGB-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.74
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88735594) is [4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OCc1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of [4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is SXSCRFKFBWWZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF7O3/c1-15(2)9(6-12(18)16(20,21)22)13(15)14(26)27-7-8-3-4-10(19)11(5-8)28-17(23,24)25/h3-6,9,13H,7H2,1-2H3.
What are the key properties of [4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
[4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 434.74 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethoxy)phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88735594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).