ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate

C16H21F3O3 — CID 68537268

IUPACethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate
SMILESCCOC(=O)CC(CCC(F)(F)F)Cc1cccc(OC)c1
InChIInChI=1S/C16H21F3O3/c1-3-22-15(20)11-13(7-8-16(17,18)19)9-12-5-4-6-14(10-12)21-2/h4-6,10,13H,3,7-9,11H2,1-2H3
InChIKeyHVXYWKAAFYAFFQ-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.15
Rot. Bonds8

About ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate

ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate (PubChem CID 68537268) has the molecular formula C16H21F3O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate.

Molecular Properties

Compound Nameethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate
PubChem CID68537268
Molecular FormulaC16H21F3O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Nameethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate
SMILESCCOC(=O)CC(CCC(F)(F)F)Cc1cccc(OC)c1
InChIInChI=1S/C16H21F3O3/c1-3-22-15(20)11-13(7-8-16(17,18)19)9-12-5-4-6-14(10-12)21-2/h4-6,10,13H,3,7-9,11H2,1-2H3
InChIKeyHVXYWKAAFYAFFQ-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid
CID 68539848
ethyl 3-amino-4-(3-methoxyphenyl)-2,2-dimethylbutanoate
CID 10934376
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331
ethyl 3-(fluoromethyl)-5-(4-methoxyphenyl)pentanoate
CID 159573119
ethyl (2R)-2-[(3-methoxyphenyl)methyl]-3-(methylamino)propanoate
CID 25418419
ethyl 2-[2-(3-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294109
ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate
CID 82768923
4-ethoxy-2-[(3-methoxyphenyl)methyl]butan-1-amine
CID 62529202
2-[(3-methoxyphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62530806
2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide
CID 87198621
ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
CID 60636296
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate?
The IUPAC name of ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate (CID 68537268) is ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate.
What is the SMILES notation for ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate?
The canonical SMILES for ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate is CCOC(=O)CC(CCC(F)(F)F)Cc1cccc(OC)c1.
What is the InChIKey of ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate?
The InChIKey is HVXYWKAAFYAFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-3-22-15(20)11-13(7-8-16(17,18)19)9-12-5-4-6-14(10-12)21-2/h4-6,10,13H,3,7-9,11H2,1-2H3.
What are the key properties of ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate?
ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate has a molecular weight of 318.34 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate is sourced from PubChem (CID 68537268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).