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

C18H21F3O2 — CID 150978175

IUPACcis-(2-ethyl-3,5,6-trifluorophenyl)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)cc(F)c2CC)C1(C)C
InChIInChI=1S/C18H21F3O2/c1-5-7-12-15(18(12,3)4)17(22)23-9-11-10(6-2)13(19)8-14(20)16(11)21/h5,7-8,12,15H,6,9H2,1-4H3/b7-5-/t12-,15+/m1/s1
InChIKeyLPNLUUQKJBEJTA-BRDDXIKOSA-N
MW326.36 g/mol
LogP4.56
Rot. Bonds5

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

cis-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 150978175) has the molecular formula C18H21F3O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is cis-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
PubChem CID150978175
Molecular FormulaC18H21F3O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Namecis-(2-ethyl-3,5,6-trifluorophenyl)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)cc(F)c2CC)C1(C)C
InChIInChI=1S/C18H21F3O2/c1-5-7-12-15(18(12,3)4)17(22)23-9-11-10(6-2)13(19)8-14(20)16(11)21/h5,7-8,12,15H,6,9H2,1-4H3/b7-5-/t12-,15+/m1/s1
InChIKeyLPNLUUQKJBEJTA-BRDDXIKOSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.56
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-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate (CID 150978175) is cis-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-(2-ethyl-3,5,6-trifluorophenyl)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)cc(F)c2CC)C1(C)C.
What is the InChIKey of cis-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is LPNLUUQKJBEJTA-BRDDXIKOSA-N. The full InChI is InChI=1S/C18H21F3O2/c1-5-7-12-15(18(12,3)4)17(22)23-9-11-10(6-2)13(19)8-14(20)16(11)21/h5,7-8,12,15H,6,9H2,1-4H3/b7-5-/t12-,15+/m1/s1.
What are the key properties of cis-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate?
cis-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 150978175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).