ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate

C15H21FO3 — CID 114834438

IUPACethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)Cc1ccccc1F
InChIInChI=1S/C15H21FO3/c1-5-19-13(17)14(2,3)15(4,18)10-11-8-6-7-9-12(11)16/h6-9,18H,5,10H2,1-4H3
InChIKeyPEKDQPYNFRIGHH-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.71
Rot. Bonds5

About ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate

ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate (PubChem CID 114834438) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate
PubChem CID114834438
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Nameethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)Cc1ccccc1F
InChIInChI=1S/C15H21FO3/c1-5-19-13(17)14(2,3)15(4,18)10-11-8-6-7-9-12(11)16/h6-9,18H,5,10H2,1-4H3
InChIKeyPEKDQPYNFRIGHH-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-1-(2-fluorophenyl)-2,3-dimethylpentan-2-ol
CID 114835046
ethyl 2-[2-(dimethylamino)ethylamino]-3-(2-fluorophenyl)-2-methylpropanoate
CID 114832099
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
tert-butyl (2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoate
CID 101249448
1-(2-fluorophenyl)-2-methyl-3-(2-methylphenyl)propan-2-ol
CID 114832697
ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate
CID 112743058
methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate
CID 114834429
ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate
CID 67469685
(2-fluorophenyl)methyl 3,3-dimethylbutanoate
CID 78760332
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62399004
2-amino-N-[(2-fluorophenyl)methyl]-2-methylbutanamide
CID 79796502

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate?
The IUPAC name of ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate (CID 114834438) is ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate.
What is the SMILES notation for ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate?
The canonical SMILES for ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate is CCOC(=O)C(C)(C)C(C)(O)Cc1ccccc1F.
What is the InChIKey of ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate?
The InChIKey is PEKDQPYNFRIGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-5-19-13(17)14(2,3)15(4,18)10-11-8-6-7-9-12(11)16/h6-9,18H,5,10H2,1-4H3.
What are the key properties of ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate?
ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate has a molecular weight of 268.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluorophenyl)-3-hydroxy-2,2,3-trimethylbutanoate is sourced from PubChem (CID 114834438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).