cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate

C16H15F5O2 — CID 23730914

IUPACcis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
SMILESC/C=C\[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(F)c(F)c2F)C1(C)C
InChIInChI=1S/C16H15F5O2/c1-4-5-8-9(16(8,2)3)15(22)23-6-7-10(17)12(19)14(21)13(20)11(7)18/h4-5,8-9H,6H2,1-3H3/b5-4-/t8-,9+/m1/s1
InChIKeyPSMLPNDDTSWGAD-KHTCFXRASA-N
MW334.28 g/mol
LogP4.27
Rot. Bonds4

About cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate

cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 23730914) has the molecular formula C16H15F5O2 and a molecular weight of 334.28 g/mol. Its IUPAC name is cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
PubChem CID23730914
Molecular FormulaC16H15F5O2
Molecular Weight334.28 g/mol
Exact Mass334.10
IUPAC Namecis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
SMILESC/C=C\[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(F)c(F)c2F)C1(C)C
InChIInChI=1S/C16H15F5O2/c1-4-5-8-9(16(8,2)3)15(22)23-6-7-10(17)12(19)14(21)13(20)11(7)18/h4-5,8-9H,6H2,1-3H3/b5-4-/t8-,9+/m1/s1
InChIKeyPSMLPNDDTSWGAD-KHTCFXRASA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate (CID 23730914) is cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate is C/C=C\[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(F)c(F)c2F)C1(C)C.
What is the InChIKey of cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is PSMLPNDDTSWGAD-KHTCFXRASA-N. The full InChI is InChI=1S/C16H15F5O2/c1-4-5-8-9(16(8,2)3)15(22)23-6-7-10(17)12(19)14(21)13(20)11(7)18/h4-5,8-9H,6H2,1-3H3/b5-4-/t8-,9+/m1/s1.
What are the key properties of cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 334.28 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 23730914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).