3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid

C14H16F2O2 — CID 117388777

IUPAC3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid
SMILESCC(F)(F)c1ccccc1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H16F2O2/c1-14(15,16)12-5-3-2-4-10(12)11(8-13(17)18)9-6-7-9/h2-5,9,11H,6-8H2,1H3,(H,17,18)
InChIKeyAZCIDCRLDGECMU-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.77
Rot. Bonds5

About 3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid

3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid (PubChem CID 117388777) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid
PubChem CID117388777
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid
SMILESCC(F)(F)c1ccccc1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H16F2O2/c1-14(15,16)12-5-3-2-4-10(12)11(8-13(17)18)9-6-7-9/h2-5,9,11H,6-8H2,1H3,(H,17,18)
InChIKeyAZCIDCRLDGECMU-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-cyclopropyl-3-[2-(2-hydroxypropan-2-yl)phenyl]propanoic acid
CID 117107758
3-cyclopropyl-3-[2-(2-methoxy-2-methylpropyl)phenyl]propanoic acid
CID 117107768
(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441
3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321662
3-cyclopropyl-3-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]propanoic acid
CID 117495334
3-(5-tert-butyl-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 82045643
3-(2-chlorophenyl)-3-cyclohexylpropanoic acid
CID 82092094
3-cyclopropyl-3-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321663
3-cyclopropyl-3-[3-(2,2-difluoropropyl)phenyl]propanoic acid
CID 117424402
3-cyclopropyl-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117437908
3-cyclopropyl-3-(2-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117442474
2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid
CID 117383305

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid (CID 117388777) is 3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid is CC(F)(F)c1ccccc1C(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid?
The InChIKey is AZCIDCRLDGECMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-14(15,16)12-5-3-2-4-10(12)11(8-13(17)18)9-6-7-9/h2-5,9,11H,6-8H2,1H3,(H,17,18).
What are the key properties of 3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid?
3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid has a molecular weight of 254.28 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid is sourced from PubChem (CID 117388777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).