2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid

C16H12F4O3 — CID 67022207

IUPAC2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)o1)C(=O)O
InChIInChI=1S/C16H12F4O3/c1-2-9(15(21)22)7-11-4-6-14(23-11)10-3-5-13(17)12(8-10)16(18,19)20/h3-8H,2H2,1H3,(H,21,22)
InChIKeyRNLJEDWXDFFGDC-UHFFFAOYSA-N
MW328.26 g/mol
LogP4.98
Rot. Bonds4

About 2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid

2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid (PubChem CID 67022207) has the molecular formula C16H12F4O3 and a molecular weight of 328.26 g/mol. Its IUPAC name is 2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid
PubChem CID67022207
Molecular FormulaC16H12F4O3
Molecular Weight328.26 g/mol
Exact Mass328.07
IUPAC Name2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)o1)C(=O)O
InChIInChI=1S/C16H12F4O3/c1-2-9(15(21)22)7-11-4-6-14(23-11)10-3-5-13(17)12(8-10)16(18,19)20/h3-8H,2H2,1H3,(H,21,22)
InChIKeyRNLJEDWXDFFGDC-UHFFFAOYSA-N
XLogP4.98
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid (CID 67022207) is 2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid is CCC(=Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)o1)C(=O)O.
What is the InChIKey of 2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid?
The InChIKey is RNLJEDWXDFFGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O3/c1-2-9(15(21)22)7-11-4-6-14(23-11)10-3-5-13(17)12(8-10)16(18,19)20/h3-8H,2H2,1H3,(H,21,22).
What are the key properties of 2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid?
2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid has a molecular weight of 328.26 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]butanoic acid is sourced from PubChem (CID 67022207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).