ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate

C13H15F3O3 — CID 102390043

IUPACethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C(O)(CC)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O3/c1-3-12(18,13(14,15)16)10-7-5-9(6-8-10)11(17)19-4-2/h5-8,18H,3-4H2,1-2H3
InChIKeyLNDNSDMDSJWDKZ-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.02
Rot. Bonds4

About ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate

ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate (PubChem CID 102390043) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
PubChem CID102390043
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Nameethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C(O)(CC)C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O3/c1-3-12(18,13(14,15)16)10-7-5-9(6-8-10)11(17)19-4-2/h5-8,18H,3-4H2,1-2H3
InChIKeyLNDNSDMDSJWDKZ-UHFFFAOYSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid
CID 83959683
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ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate
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1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
ethyl 4-(2-methoxypropan-2-yl)benzoate
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(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate
CID 154730109
ethyl 4-[cyclobutyl(difluoro)methyl]benzoate
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ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
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CID 158787632

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate?
The IUPAC name of ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate (CID 102390043) is ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate?
The canonical SMILES for ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate is CCOC(=O)c1ccc(C(O)(CC)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate?
The InChIKey is LNDNSDMDSJWDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-3-12(18,13(14,15)16)10-7-5-9(6-8-10)11(17)19-4-2/h5-8,18H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate?
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate has a molecular weight of 276.25 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate is sourced from PubChem (CID 102390043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).