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

C17H18F4O2 — CID 11738994

IUPACcis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
SMILESC/C=C/[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(C)c(F)c2F)C1(C)C
InChIInChI=1S/C17H18F4O2/c1-5-6-10-11(17(10,3)4)16(22)23-7-9-14(20)12(18)8(2)13(19)15(9)21/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-,11+/m1/s1
InChIKeyAGMMRUPNXPWLGF-PVTPVBHGSA-N
MW330.32 g/mol
LogP4.44
Rot. Bonds4

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

cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 11738994) has the molecular formula C17H18F4O2 and a molecular weight of 330.32 g/mol. Its IUPAC name is cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
PubChem CID11738994
Molecular FormulaC17H18F4O2
Molecular Weight330.32 g/mol
Exact Mass330.12
IUPAC Namecis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
SMILESC/C=C/[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(C)c(F)c2F)C1(C)C
InChIInChI=1S/C17H18F4O2/c1-5-6-10-11(17(10,3)4)16(22)23-7-9-14(20)12(18)8(2)13(19)15(9)21/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-,11+/m1/s1
InChIKeyAGMMRUPNXPWLGF-PVTPVBHGSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate (CID 11738994) is cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate is C/C=C/[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(C)c(F)c2F)C1(C)C.
What is the InChIKey of cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is AGMMRUPNXPWLGF-PVTPVBHGSA-N. The full InChI is InChI=1S/C17H18F4O2/c1-5-6-10-11(17(10,3)4)16(22)23-7-9-14(20)12(18)8(2)13(19)15(9)21/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-,11+/m1/s1.
What are the key properties of cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate?
cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 330.32 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 11738994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).