3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid

C13H16F2O3 — CID 116838378

IUPAC3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid
SMILESCOc1cc(C(C)C)ccc1C(F)(F)CC(=O)O
InChIInChI=1S/C13H16F2O3/c1-8(2)9-4-5-10(11(6-9)18-3)13(14,15)7-12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyNDKFFNUOXJATMO-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.39
Rot. Bonds5

About 3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid

3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid (PubChem CID 116838378) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid
PubChem CID116838378
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid
SMILESCOc1cc(C(C)C)ccc1C(F)(F)CC(=O)O
InChIInChI=1S/C13H16F2O3/c1-8(2)9-4-5-10(11(6-9)18-3)13(14,15)7-12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyNDKFFNUOXJATMO-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2,4-di(propan-2-yl)phenyl]-4,4-difluorobutanoic acid
CID 29051981
3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
CID 117389154
2-[1-(2-methoxy-4-propan-2-ylphenyl)ethoxy]acetic acid
CID 112514676
1-methoxy-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 22952870
2-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 82117037
2-amino-1-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-one
CID 116915369
3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
CID 115136415
2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 82492357
2-(2-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 82297509
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
3-hydroxy-3-(2-methyl-5-propan-2-ylphenyl)butanoic acid
CID 82476446
2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid
CID 115170285

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid (CID 116838378) is 3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid is COc1cc(C(C)C)ccc1C(F)(F)CC(=O)O.
What is the InChIKey of 3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid?
The InChIKey is NDKFFNUOXJATMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-8(2)9-4-5-10(11(6-9)18-3)13(14,15)7-12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid?
3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid has a molecular weight of 258.26 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 116838378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).