(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C18H20F4O2 — CID 15515189

IUPAC(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1[C@@H](C(=O)OCc2c(F)c(F)c(C)c(F)c2F)C1(C)C
InChIInChI=1S/C18H20F4O2/c1-8(2)6-11-12(18(11,4)5)17(23)24-7-10-15(21)13(19)9(3)14(20)16(10)22/h6,11-12H,7H2,1-5H3/t11?,12-/m0/s1
InChIKeyWPLLLTXDXYETNV-KIYNQFGBSA-N
MW344.35 g/mol
LogP4.83
Rot. Bonds4

About (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 15515189) has the molecular formula C18H20F4O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID15515189
Molecular FormulaC18H20F4O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1[C@@H](C(=O)OCc2c(F)c(F)c(C)c(F)c2F)C1(C)C
InChIInChI=1S/C18H20F4O2/c1-8(2)6-11-12(18(11,4)5)17(23)24-7-10-15(21)13(19)9(3)14(20)16(10)22/h6,11-12H,7H2,1-5H3/t11?,12-/m0/s1
InChIKeyWPLLLTXDXYETNV-KIYNQFGBSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.83
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 (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 15515189) is (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=CC1[C@@H](C(=O)OCc2c(F)c(F)c(C)c(F)c2F)C1(C)C.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is WPLLLTXDXYETNV-KIYNQFGBSA-N. The full InChI is InChI=1S/C18H20F4O2/c1-8(2)6-11-12(18(11,4)5)17(23)24-7-10-15(21)13(19)9(3)14(20)16(10)22/h6,11-12H,7H2,1-5H3/t11?,12-/m0/s1.
What are the key properties of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 344.35 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 15515189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).