methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate

C14H17F3O3 — CID 68941848

IUPACmethyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate
SMILESCOC(=O)C(O)(Cc1ccccc1)C(CF)(CF)CF
InChIInChI=1S/C14H17F3O3/c1-20-12(18)14(19,13(8-15,9-16)10-17)7-11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3
InChIKeyPBYJWJDZCWCEHQ-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.03
Rot. Bonds7

About methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate

methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate (PubChem CID 68941848) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate
PubChem CID68941848
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Namemethyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate
SMILESCOC(=O)C(O)(Cc1ccccc1)C(CF)(CF)CF
InChIInChI=1S/C14H17F3O3/c1-20-12(18)14(19,13(8-15,9-16)10-17)7-11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3
InChIKeyPBYJWJDZCWCEHQ-UHFFFAOYSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
CID 101479672
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl 2-benzyl-3-bromo-2-hydroxypropanoate
CID 77389738
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
methyl (2S)-2-amino-2-benzyl-3,3-difluoropropanoate;hydrochloride
CID 66973368

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate?
The IUPAC name of methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate (CID 68941848) is methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate.
What is the SMILES notation for methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate?
The canonical SMILES for methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate is COC(=O)C(O)(Cc1ccccc1)C(CF)(CF)CF.
What is the InChIKey of methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate?
The InChIKey is PBYJWJDZCWCEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-20-12(18)14(19,13(8-15,9-16)10-17)7-11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3.
What are the key properties of methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate?
methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate has a molecular weight of 290.28 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate is sourced from PubChem (CID 68941848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).