3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine

C16H12F3NO2 — CID 117181079

IUPAC3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine
SMILESNc1cccc2c(COc3ccc(C(F)(F)F)cc3)coc12
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)11-4-6-12(7-5-11)21-8-10-9-22-15-13(10)2-1-3-14(15)20/h1-7,9H,8,20H2
InChIKeyPDFBCOCUGVNXDQ-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.61
Rot. Bonds3

About 3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine

3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine (PubChem CID 117181079) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine
PubChem CID117181079
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine
SMILESNc1cccc2c(COc3ccc(C(F)(F)F)cc3)coc12
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)11-4-6-12(7-5-11)21-8-10-9-22-15-13(10)2-1-3-14(15)20/h1-7,9H,8,20H2
InChIKeyPDFBCOCUGVNXDQ-UHFFFAOYSA-N
XLogP4.61
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran
CID 117181081
3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine
CID 117181089
3-(phenoxymethyl)-1-benzofuran-7-amine
CID 117181023
2-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-amine
CID 117172336
3-[(4-hydroxyphenoxy)methyl]-1-benzofuran-7-ol
CID 117181099
3-(ethoxymethyl)-1-benzofuran-7-amine
CID 117181114
6-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran
CID 117185533
3-[(4-chlorophenoxy)methyl]-7-methyl-1-benzofuran
CID 117186097
3-[(4-fluorophenoxy)methyl]-1-benzofuran-7-carboxylic acid
CID 117181176
4-[[4-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-5-amine
CID 117216218
7-fluoro-3-[[4-(trifluoromethyl)phenoxy]methyl]-1H-indole
CID 117181955
1-ethyl-2-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509620

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine?
The IUPAC name of 3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine (CID 117181079) is 3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine is Nc1cccc2c(COc3ccc(C(F)(F)F)cc3)coc12.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine?
The InChIKey is PDFBCOCUGVNXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c17-16(18,19)11-4-6-12(7-5-11)21-8-10-9-22-15-13(10)2-1-3-14(15)20/h1-7,9H,8,20H2.
What are the key properties of 3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine?
3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine has a molecular weight of 307.27 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine is sourced from PubChem (CID 117181079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).