4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline

C19H15F4N5O2 — CID 118452474

IUPAC4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCCOc1ccc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2F)cc1C(F)(F)F
InChIInChI=1S/C19H15F4N5O2/c1-2-29-15-4-3-12(8-13(15)19(21,22)23)24-9-11-7-16-10(5-14(11)20)6-17(30-16)18-25-27-28-26-18/h3-8,24H,2,9H2,1H3,(H,25,26,27,28)
InChIKeyJFZOIGPOXHMTTJ-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.78
Rot. Bonds6

About 4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline

4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 118452474) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is 4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline
PubChem CID118452474
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC Name4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCCOc1ccc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2F)cc1C(F)(F)F
InChIInChI=1S/C19H15F4N5O2/c1-2-29-15-4-3-12(8-13(15)19(21,22)23)24-9-11-7-16-10(5-14(11)20)6-17(30-16)18-25-27-28-26-18/h3-8,24H,2,9H2,1H3,(H,25,26,27,28)
InChIKeyJFZOIGPOXHMTTJ-UHFFFAOYSA-N
XLogP4.78
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline
CID 118452488
N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline
CID 118460914
N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline
CID 118452651
N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline
CID 118452697
3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline
CID 118452492
6-chloro-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-5-(trifluoromethyl)pyridin-3-amine
CID 118452445
5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile
CID 118452681
4-chloro-3-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452539
3-chloro-4-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452471
2-ethoxy-6-(2H-tetrazol-5-yl)xanthen-1-one
CID 53424554
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 115761993

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline (CID 118452474) is 4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline is CCOc1ccc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2F)cc1C(F)(F)F.
What is the InChIKey of 4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is JFZOIGPOXHMTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c1-2-29-15-4-3-12(8-13(15)19(21,22)23)24-9-11-7-16-10(5-14(11)20)6-17(30-16)18-25-27-28-26-18/h3-8,24H,2,9H2,1H3,(H,25,26,27,28).
What are the key properties of 4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline?
4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 421.35 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 118452474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).