3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid

C9H6F4O2 — CID 162738237

IUPAC3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid
SMILESO=C(O)CC(F)(F)c1cc(F)cc(F)c1
InChIInChI=1S/C9H6F4O2/c10-6-1-5(2-7(11)3-6)9(12,13)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyHTFXTXHTLWOLPQ-UHFFFAOYSA-N
MW222.14 g/mol
LogP2.53
Rot. Bonds3

About 3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid

3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid (PubChem CID 162738237) has the molecular formula C9H6F4O2 and a molecular weight of 222.14 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid
PubChem CID162738237
Molecular FormulaC9H6F4O2
Molecular Weight222.14 g/mol
Exact Mass222.03
IUPAC Name3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid
SMILESO=C(O)CC(F)(F)c1cc(F)cc(F)c1
InChIInChI=1S/C9H6F4O2/c10-6-1-5(2-7(11)3-6)9(12,13)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyHTFXTXHTLWOLPQ-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
3,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
CID 84670441
3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
CID 170751473
3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid
CID 162738261
4,4-difluoro-4-(3-fluorophenyl)butan-2-one
CID 105454124
3,3-difluoro-3-(4-propylphenyl)propanoic acid
CID 116838337
3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid
CID 162738111
3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid
CID 116838349
3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid
CID 116838380
(2S)-2-(3,5-difluorophenyl)-2-hydroxypropanoic acid
CID 68847804
acetic acid;1,3,5-trifluorobenzene
CID 162178148
3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid
CID 116838347

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid?
The IUPAC name of 3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid (CID 162738237) is 3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid.
What is the SMILES notation for 3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid?
The canonical SMILES for 3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid is O=C(O)CC(F)(F)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid?
The InChIKey is HTFXTXHTLWOLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2/c10-6-1-5(2-7(11)3-6)9(12,13)4-8(14)15/h1-3H,4H2,(H,14,15).
What are the key properties of 3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid?
3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid has a molecular weight of 222.14 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid is sourced from PubChem (CID 162738237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).