6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one

C18H16F3NO2 — CID 170562058

IUPAC6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
SMILESCCc1cc(C(F)(F)F)ccc1CC1OC(=O)c2cc(N)ccc21
InChIInChI=1S/C18H16F3NO2/c1-2-10-7-12(18(19,20)21)4-3-11(10)8-16-14-6-5-13(22)9-15(14)17(23)24-16/h3-7,9,16H,2,8,22H2,1H3
InChIKeyPTFNPOCSRXAFKS-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.30
Rot. Bonds3

About 6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one

6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one (PubChem CID 170562058) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
PubChem CID170562058
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
SMILESCCc1cc(C(F)(F)F)ccc1CC1OC(=O)c2cc(N)ccc21
InChIInChI=1S/C18H16F3NO2/c1-2-10-7-12(18(19,20)21)4-3-11(10)8-16-14-6-5-13(22)9-15(14)17(23)24-16/h3-7,9,16H,2,8,22H2,1H3
InChIKeyPTFNPOCSRXAFKS-UHFFFAOYSA-N
XLogP4.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one?
The IUPAC name of 6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one (CID 170562058) is 6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one is CCc1cc(C(F)(F)F)ccc1CC1OC(=O)c2cc(N)ccc21.
What is the InChIKey of 6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one?
The InChIKey is PTFNPOCSRXAFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-2-10-7-12(18(19,20)21)4-3-11(10)8-16-14-6-5-13(22)9-15(14)17(23)24-16/h3-7,9,16H,2,8,22H2,1H3.
What are the key properties of 6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one?
6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one has a molecular weight of 335.33 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 170562058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).