3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan

C15H14ClF3O — CID 59866202

IUPAC3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F
InChIInChI=1S/C15H14ClF3O/c1-14(2,3)11-8-12(20-13(11)15(17,18)19)9-4-6-10(16)7-5-9/h4-8H,1-3H3
InChIKeyGHHOCXJLAGYQEA-UHFFFAOYSA-N
MW302.72 g/mol
LogP5.92
Rot. Bonds1

About 3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan

3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan (PubChem CID 59866202) has the molecular formula C15H14ClF3O and a molecular weight of 302.72 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan.

Molecular Properties

Compound Name3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan
PubChem CID59866202
Molecular FormulaC15H14ClF3O
Molecular Weight302.72 g/mol
Exact Mass302.07
IUPAC Name3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F
InChIInChI=1S/C15H14ClF3O/c1-14(2,3)11-8-12(20-13(11)15(17,18)19)9-4-6-10(16)7-5-9/h4-8H,1-3H3
InChIKeyGHHOCXJLAGYQEA-UHFFFAOYSA-N
XLogP5.92
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.72
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan?
The IUPAC name of 3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan (CID 59866202) is 3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan.
What is the SMILES notation for 3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan?
The canonical SMILES for 3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan is CC(C)(C)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan?
The InChIKey is GHHOCXJLAGYQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3O/c1-14(2,3)11-8-12(20-13(11)15(17,18)19)9-4-6-10(16)7-5-9/h4-8H,1-3H3.
What are the key properties of 3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan?
3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan has a molecular weight of 302.72 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-chlorophenyl)-2-(trifluoromethyl)furan is sourced from PubChem (CID 59866202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).