4,4,4-trifluorobutyl furan-3-carboxylate

C9H9F3O3 — CID 86781454

IUPAC4,4,4-trifluorobutyl furan-3-carboxylate
SMILESO=C(OCCCC(F)(F)F)c1ccoc1
InChIInChI=1S/C9H9F3O3/c10-9(11,12)3-1-4-15-8(13)7-2-5-14-6-7/h2,5-6H,1,3-4H2
InChIKeyJKYALKBCAIXBCY-UHFFFAOYSA-N
MW222.16 g/mol
LogP2.78
Rot. Bonds4

About 4,4,4-trifluorobutyl furan-3-carboxylate

4,4,4-trifluorobutyl furan-3-carboxylate (PubChem CID 86781454) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl furan-3-carboxylate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl furan-3-carboxylate
PubChem CID86781454
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name4,4,4-trifluorobutyl furan-3-carboxylate
SMILESO=C(OCCCC(F)(F)F)c1ccoc1
InChIInChI=1S/C9H9F3O3/c10-9(11,12)3-1-4-15-8(13)7-2-5-14-6-7/h2,5-6H,1,3-4H2
InChIKeyJKYALKBCAIXBCY-UHFFFAOYSA-N
XLogP2.78
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluorobutyl 1-methyl-6-oxopyridine-3-carboxylate
CID 86781463
ethyl furan-3-carboxylate;furan-3-carboxylic acid
CID 158096971
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
prop-2-enyl furan-3-carboxylate
CID 45090099
N-(2,2,2-trifluoroethoxy)furan-3-carboxamide
CID 81344043
4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
CID 115517880
(2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate
CID 91214823
4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate
CID 113327238
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate
CID 171341955
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
furan-3-carboxylic acid;dihydrochloride
CID 141114987

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl furan-3-carboxylate?
The IUPAC name of 4,4,4-trifluorobutyl furan-3-carboxylate (CID 86781454) is 4,4,4-trifluorobutyl furan-3-carboxylate.
What is the SMILES notation for 4,4,4-trifluorobutyl furan-3-carboxylate?
The canonical SMILES for 4,4,4-trifluorobutyl furan-3-carboxylate is O=C(OCCCC(F)(F)F)c1ccoc1.
What is the InChIKey of 4,4,4-trifluorobutyl furan-3-carboxylate?
The InChIKey is JKYALKBCAIXBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c10-9(11,12)3-1-4-15-8(13)7-2-5-14-6-7/h2,5-6H,1,3-4H2.
What are the key properties of 4,4,4-trifluorobutyl furan-3-carboxylate?
4,4,4-trifluorobutyl furan-3-carboxylate has a molecular weight of 222.16 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl furan-3-carboxylate is sourced from PubChem (CID 86781454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).