2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid

C18H17F3O3 — CID 67538441

IUPAC2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(OCC(F)(F)c2ccccc2)c(F)c1
InChIInChI=1S/C18H17F3O3/c1-2-14(17(22)23)12-8-9-16(15(19)10-12)24-11-18(20,21)13-6-4-3-5-7-13/h3-10,14H,2,11H2,1H3,(H,22,23)
InChIKeyWUNVFKAFGXWEPL-UHFFFAOYSA-N
MW338.32 g/mol
LogP4.57
Rot. Bonds7

About 2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid

2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid (PubChem CID 67538441) has the molecular formula C18H17F3O3 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid
PubChem CID67538441
Molecular FormulaC18H17F3O3
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Name2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(OCC(F)(F)c2ccccc2)c(F)c1
InChIInChI=1S/C18H17F3O3/c1-2-14(17(22)23)12-8-9-16(15(19)10-12)24-11-18(20,21)13-6-4-3-5-7-13/h3-10,14H,2,11H2,1H3,(H,22,23)
InChIKeyWUNVFKAFGXWEPL-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(4-ethoxy-3-fluorophenyl)butanoate
CID 116964396
2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanol
CID 104893422
2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid
CID 84789733
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893345
(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893346
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 113389676
2-naphthalen-2-ylbutanoic acid
CID 27266
2-(4-ethoxy-3-methylphenyl)-3-(2-fluorophenyl)propanoic acid
CID 83950993
6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
CID 58110102
4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 112509040

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid?
The IUPAC name of 2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid (CID 67538441) is 2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid.
What is the SMILES notation for 2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid?
The canonical SMILES for 2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid is CCC(C(=O)O)c1ccc(OCC(F)(F)c2ccccc2)c(F)c1.
What is the InChIKey of 2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid?
The InChIKey is WUNVFKAFGXWEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3/c1-2-14(17(22)23)12-8-9-16(15(19)10-12)24-11-18(20,21)13-6-4-3-5-7-13/h3-10,14H,2,11H2,1H3,(H,22,23).
What are the key properties of 2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid?
2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid has a molecular weight of 338.32 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid is sourced from PubChem (CID 67538441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).