ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C14H14BrF3O2 — CID 163745925

IUPACethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2c(C)cc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H14BrF3O2/c1-3-20-12(19)13(4-5-13)11-8(2)6-9(15)7-10(11)14(16,17)18/h6-7H,3-5H2,1-2H3
InChIKeyLLVZUZWZGBSMFP-UHFFFAOYSA-N
MW351.16 g/mol
LogP4.37
Rot. Bonds3

About ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 163745925) has the molecular formula C14H14BrF3O2 and a molecular weight of 351.16 g/mol. Its IUPAC name is ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID163745925
Molecular FormulaC14H14BrF3O2
Molecular Weight351.16 g/mol
Exact Mass350.01
IUPAC Nameethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2c(C)cc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H14BrF3O2/c1-3-20-12(19)13(4-5-13)11-8(2)6-9(15)7-10(11)14(16,17)18/h6-7H,3-5H2,1-2H3
InChIKeyLLVZUZWZGBSMFP-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
ethyl 1-[6-(trifluoromethyl)-2-pyridinyl]cyclopropane-1-carboxylate
CID 165342758
ethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108846
ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
CID 19358354
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
CID 134633507
ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate
CID 169092736
ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate
CID 164891172
ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate
CID 83035937
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
1-[5-bromo-2-methoxy-3-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 117494647

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 163745925) is ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2c(C)cc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is LLVZUZWZGBSMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3O2/c1-3-20-12(19)13(4-5-13)11-8(2)6-9(15)7-10(11)14(16,17)18/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 351.16 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 163745925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).