3,4,4,4-tetrafluoro-3-phenylbutanoic acid

C10H8F4O2 — CID 84736567

IUPAC3,4,4,4-tetrafluoro-3-phenylbutanoic acid
SMILESO=C(O)CC(F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F4O2/c11-9(6-8(15)16,10(12,13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)
InChIKeyDVUWMDYYRWUDCN-UHFFFAOYSA-N
MW236.16 g/mol
LogP2.89
Rot. Bonds3

About 3,4,4,4-tetrafluoro-3-phenylbutanoic acid

3,4,4,4-tetrafluoro-3-phenylbutanoic acid (PubChem CID 84736567) has the molecular formula C10H8F4O2 and a molecular weight of 236.16 g/mol. Its IUPAC name is 3,4,4,4-tetrafluoro-3-phenylbutanoic acid.

Molecular Properties

Compound Name3,4,4,4-tetrafluoro-3-phenylbutanoic acid
PubChem CID84736567
Molecular FormulaC10H8F4O2
Molecular Weight236.16 g/mol
Exact Mass236.05
IUPAC Name3,4,4,4-tetrafluoro-3-phenylbutanoic acid
SMILESO=C(O)CC(F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F4O2/c11-9(6-8(15)16,10(12,13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)
InChIKeyDVUWMDYYRWUDCN-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,4-tetrafluoro-3-phenylbutanoic acid?
The IUPAC name of 3,4,4,4-tetrafluoro-3-phenylbutanoic acid (CID 84736567) is 3,4,4,4-tetrafluoro-3-phenylbutanoic acid.
What is the SMILES notation for 3,4,4,4-tetrafluoro-3-phenylbutanoic acid?
The canonical SMILES for 3,4,4,4-tetrafluoro-3-phenylbutanoic acid is O=C(O)CC(F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,4,4,4-tetrafluoro-3-phenylbutanoic acid?
The InChIKey is DVUWMDYYRWUDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O2/c11-9(6-8(15)16,10(12,13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16).
What are the key properties of 3,4,4,4-tetrafluoro-3-phenylbutanoic acid?
3,4,4,4-tetrafluoro-3-phenylbutanoic acid has a molecular weight of 236.16 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,4-tetrafluoro-3-phenylbutanoic acid is sourced from PubChem (CID 84736567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).