ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate

C14H17F3O4 — CID 138503598

IUPACethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)c1ccc(OCC(C)(F)F)c(F)c1
InChIInChI=1S/C14H17F3O4/c1-3-20-13(19)7-11(18)9-4-5-12(10(15)6-9)21-8-14(2,16)17/h4-6,11,18H,3,7-8H2,1-2H3
InChIKeyRBEBIMDCNSBAOQ-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.85
Rot. Bonds7

About ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate

ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate (PubChem CID 138503598) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate
PubChem CID138503598
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Nameethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)c1ccc(OCC(C)(F)F)c(F)c1
InChIInChI=1S/C14H17F3O4/c1-3-20-13(19)7-11(18)9-4-5-12(10(15)6-9)21-8-14(2,16)17/h4-6,11,18H,3,7-8H2,1-2H3
InChIKeyRBEBIMDCNSBAOQ-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 113389676
ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
CID 116863125
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
ethane;1-(2-fluoro-4-propan-2-ylphenoxy)-2-methylpropan-2-ol
CID 142399478
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate?
The IUPAC name of ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate (CID 138503598) is ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate is CCOC(=O)CC(O)c1ccc(OCC(C)(F)F)c(F)c1.
What is the InChIKey of ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate?
The InChIKey is RBEBIMDCNSBAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-3-20-13(19)7-11(18)9-4-5-12(10(15)6-9)21-8-14(2,16)17/h4-6,11,18H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate?
ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate has a molecular weight of 306.28 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate is sourced from PubChem (CID 138503598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).