ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate

C14H17F3O3 — CID 62394555

IUPACethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-3-9(13(19)20-4-2)12(18)10-7-5-6-8-11(10)14(15,16)17/h5-9,12,18H,3-4H2,1-2H3
InChIKeyFCBCBXGHKUYQNP-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.33
Rot. Bonds5

About ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate

ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate (PubChem CID 62394555) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
PubChem CID62394555
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Nameethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-3-9(13(19)20-4-2)12(18)10-7-5-6-8-11(10)14(15,16)17/h5-9,12,18H,3-4H2,1-2H3
InChIKeyFCBCBXGHKUYQNP-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
(2R,3S)-2-amino-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 10243770
ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576
ethyl 2-(2-methylpropylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 61001442
2-(aminomethyl)-1-[2-(trifluoromethyl)phenyl]pentan-1-ol
CID 79411718
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62394370
2-[(2-ethoxyphenyl)-hydroxymethyl]butanoic acid
CID 62397820
ethyl 2-[2-(trifluoromethyl)phenoxy]butanoate
CID 64661650
1-phenyl-2-[2-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 103459409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate (CID 62394555) is ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate is CCOC(=O)C(CC)C(O)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate?
The InChIKey is FCBCBXGHKUYQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-3-9(13(19)20-4-2)12(18)10-7-5-6-8-11(10)14(15,16)17/h5-9,12,18H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate?
ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate has a molecular weight of 290.28 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate is sourced from PubChem (CID 62394555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).