trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H14ClF5O3 — CID 54394000

IUPACtrans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2ccoc2C(F)F)[C@@H]1C=C(Cl)C(F)(F)F
InChIInChI=1S/C15H14ClF5O3/c1-14(2)8(5-9(16)15(19,20)21)10(14)13(22)24-6-7-3-4-23-11(7)12(17)18/h3-5,8,10,12H,6H2,1-2H3/t8-,10-/m0/s1
InChIKeyVIQJZWXUZJKXAH-WPRPVWTQSA-N
MW372.72 g/mol
LogP5.22
Rot. Bonds5

About trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54394000) has the molecular formula C15H14ClF5O3 and a molecular weight of 372.72 g/mol. Its IUPAC name is trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54394000
Molecular FormulaC15H14ClF5O3
Molecular Weight372.72 g/mol
Exact Mass372.06
IUPAC Nametrans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2ccoc2C(F)F)[C@@H]1C=C(Cl)C(F)(F)F
InChIInChI=1S/C15H14ClF5O3/c1-14(2)8(5-9(16)15(19,20)21)10(14)13(22)24-6-7-3-4-23-11(7)12(17)18/h3-5,8,10,12H,6H2,1-2H3/t8-,10-/m0/s1
InChIKeyVIQJZWXUZJKXAH-WPRPVWTQSA-N
XLogP5.22
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.72
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54394000) is trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OCc2ccoc2C(F)F)[C@@H]1C=C(Cl)C(F)(F)F.
What is the InChIKey of trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VIQJZWXUZJKXAH-WPRPVWTQSA-N. The full InChI is InChI=1S/C15H14ClF5O3/c1-14(2)8(5-9(16)15(19,20)21)10(14)13(22)24-6-7-3-4-23-11(7)12(17)18/h3-5,8,10,12H,6H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 372.72 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54394000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).