ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate

C17H20F6O2 — CID 76742085

IUPACethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate
SMILESCCOC(=O)C(c1ccc(C(C)(C)C(F)(F)F)cc1)C(C)C(F)(F)F
InChIInChI=1S/C17H20F6O2/c1-5-25-14(24)13(10(2)16(18,19)20)11-6-8-12(9-7-11)15(3,4)17(21,22)23/h6-10,13H,5H2,1-4H3
InChIKeyDVVIQVPHVYEUPT-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.37
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate

ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate (PubChem CID 76742085) has the molecular formula C17H20F6O2 and a molecular weight of 370.33 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate
PubChem CID76742085
Molecular FormulaC17H20F6O2
Molecular Weight370.33 g/mol
Exact Mass370.14
IUPAC Nameethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate
SMILESCCOC(=O)C(c1ccc(C(C)(C)C(F)(F)F)cc1)C(C)C(F)(F)F
InChIInChI=1S/C17H20F6O2/c1-5-25-14(24)13(10(2)16(18,19)20)11-6-8-12(9-7-11)15(3,4)17(21,22)23/h6-10,13H,5H2,1-4H3
InChIKeyDVVIQVPHVYEUPT-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate with MolForge

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Related Compounds

ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
tert-butyl 4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoate
CID 58074550
ethyl 2-[4-(2,2-dichloro-3-oxocyclobutyl)phenyl]-4,4,4-trifluoro-3-methylbutanoate
CID 76742011
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
CID 58288191
ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate
CID 15062347
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62399198
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate (CID 76742085) is ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate is CCOC(=O)C(c1ccc(C(C)(C)C(F)(F)F)cc1)C(C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate?
The InChIKey is DVVIQVPHVYEUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O2/c1-5-25-14(24)13(10(2)16(18,19)20)11-6-8-12(9-7-11)15(3,4)17(21,22)23/h6-10,13H,5H2,1-4H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate?
ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate has a molecular weight of 370.33 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate is sourced from PubChem (CID 76742085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).