benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran

C18H19F3O3 — CID 172603158

IUPACbenzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
SMILESCC.FC(F)(F)c1ccc2c(c1)CCO2.O=C(O)c1ccccc1
InChIInChI=1S/C9H7F3O.C7H6O2.C2H6/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8;8-7(9)6-4-2-1-3-5-6;1-2/h1-2,5H,3-4H2;1-5H,(H,8,9);1-2H3
InChIKeyDOOZANFYWYIMQM-UHFFFAOYSA-N
MW340.34 g/mol
LogP5.05
Rot. Bonds1

About benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran

benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran (PubChem CID 172603158) has the molecular formula C18H19F3O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Namebenzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
PubChem CID172603158
Molecular FormulaC18H19F3O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Namebenzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
SMILESCC.FC(F)(F)c1ccc2c(c1)CCO2.O=C(O)c1ccccc1
InChIInChI=1S/C9H7F3O.C7H6O2.C2H6/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8;8-7(9)6-4-2-1-3-5-6;1-2/h1-2,5H,3-4H2;1-5H,(H,8,9);1-2H3
InChIKeyDOOZANFYWYIMQM-UHFFFAOYSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.34
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran (CID 172603158) is benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran is CC.FC(F)(F)c1ccc2c(c1)CCO2.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran?
The InChIKey is DOOZANFYWYIMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O.C7H6O2.C2H6/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8;8-7(9)6-4-2-1-3-5-6;1-2/h1-2,5H,3-4H2;1-5H,(H,8,9);1-2H3.
What are the key properties of benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran?
benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran has a molecular weight of 340.34 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 172603158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).