[2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate

C18H21F3O3 — CID 146551864

IUPAC[2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
SMILESC/C=C\C1C(C(=O)OCc2c(F)cc(COC)c(F)c2F)C1(C)C
InChIInChI=1S/C18H21F3O3/c1-5-6-12-14(18(12,2)3)17(22)24-9-11-13(19)7-10(8-23-4)15(20)16(11)21/h5-7,12,14H,8-9H2,1-4H3/b6-5-
InChIKeyBAXDHLJUABRZFE-WAYWQWQTSA-N
MW342.36 g/mol
LogP4.14
Rot. Bonds6

About [2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate

[2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 146551864) has the molecular formula C18H21F3O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is [2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
PubChem CID146551864
Molecular FormulaC18H21F3O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name[2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
SMILESC/C=C\C1C(C(=O)OCc2c(F)cc(COC)c(F)c2F)C1(C)C
InChIInChI=1S/C18H21F3O3/c1-5-6-12-14(18(12,2)3)17(22)24-9-11-13(19)7-10(8-23-4)15(20)16(11)21/h5-7,12,14H,8-9H2,1-4H3/b6-5-
InChIKeyBAXDHLJUABRZFE-WAYWQWQTSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of [2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate (CID 146551864) is [2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for [2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for [2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate is C/C=C\C1C(C(=O)OCc2c(F)cc(COC)c(F)c2F)C1(C)C.
What is the InChIKey of [2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is BAXDHLJUABRZFE-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H21F3O3/c1-5-6-12-14(18(12,2)3)17(22)24-9-11-13(19)7-10(8-23-4)15(20)16(11)21/h5-7,12,14H,8-9H2,1-4H3/b6-5-.
What are the key properties of [2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
[2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 146551864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).