ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate

C16H20BrF3O3 — CID 140561613

IUPACethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate
SMILESCCCC(Cc1ccc(OCC(F)(F)F)c(Br)c1)C(=O)OCC
InChIInChI=1S/C16H20BrF3O3/c1-3-5-12(15(21)22-4-2)8-11-6-7-14(13(17)9-11)23-10-16(18,19)20/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyZQTVHSAQPWSVCK-UHFFFAOYSA-N
MW397.23 g/mol
LogP4.91
Rot. Bonds8

About ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate

ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate (PubChem CID 140561613) has the molecular formula C16H20BrF3O3 and a molecular weight of 397.23 g/mol. Its IUPAC name is ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate
PubChem CID140561613
Molecular FormulaC16H20BrF3O3
Molecular Weight397.23 g/mol
Exact Mass396.05
IUPAC Nameethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate
SMILESCCCC(Cc1ccc(OCC(F)(F)F)c(Br)c1)C(=O)OCC
InChIInChI=1S/C16H20BrF3O3/c1-3-5-12(15(21)22-4-2)8-11-6-7-14(13(17)9-11)23-10-16(18,19)20/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyZQTVHSAQPWSVCK-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-ethoxycarbonylpentyl)-2-methoxybenzoic acid
CID 11022762
ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate
CID 18625895
2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
CID 107336755
2-[4-(2-aminopropyl)-2-bromophenoxy]-N,N-dimethylacetamide
CID 55148691
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate
CID 129383991
ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid
CID 162018547
[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 28561734
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752
ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
CID 118647237
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063
2-[4-(2-aminopropyl)-2-bromophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63050484

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate?
The IUPAC name of ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate (CID 140561613) is ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate.
What is the SMILES notation for ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate?
The canonical SMILES for ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate is CCCC(Cc1ccc(OCC(F)(F)F)c(Br)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate?
The InChIKey is ZQTVHSAQPWSVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3O3/c1-3-5-12(15(21)22-4-2)8-11-6-7-14(13(17)9-11)23-10-16(18,19)20/h6-7,9,12H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate?
ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate has a molecular weight of 397.23 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate is sourced from PubChem (CID 140561613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).