N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline

C18H10F7N5O2 — CID 118452697

IUPACN-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline
SMILESFc1cc(CNc2ccc(OC(F)(F)F)c(C(F)(F)F)c2)cc2cc(-c3nn[nH]n3)oc12
InChIInChI=1S/C18H10F7N5O2/c19-12-4-8(3-9-5-14(31-15(9)12)16-27-29-30-28-16)7-26-10-1-2-13(32-18(23,24)25)11(6-10)17(20,21)22/h1-6,26H,7H2,(H,27,28,29,30)
InChIKeyHDIHBNWEFVHZLF-UHFFFAOYSA-N
MW461.30 g/mol
LogP5.28
Rot. Bonds5

About N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline

N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline (PubChem CID 118452697) has the molecular formula C18H10F7N5O2 and a molecular weight of 461.30 g/mol. Its IUPAC name is N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline
PubChem CID118452697
Molecular FormulaC18H10F7N5O2
Molecular Weight461.30 g/mol
Exact Mass461.07
IUPAC NameN-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline
SMILESFc1cc(CNc2ccc(OC(F)(F)F)c(C(F)(F)F)c2)cc2cc(-c3nn[nH]n3)oc12
InChIInChI=1S/C18H10F7N5O2/c19-12-4-8(3-9-5-14(31-15(9)12)16-27-29-30-28-16)7-26-10-1-2-13(32-18(23,24)25)11(6-10)17(20,21)22/h1-6,26H,7H2,(H,27,28,29,30)
InChIKeyHDIHBNWEFVHZLF-UHFFFAOYSA-N
XLogP5.28
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline (CID 118452697) is N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline is Fc1cc(CNc2ccc(OC(F)(F)F)c(C(F)(F)F)c2)cc2cc(-c3nn[nH]n3)oc12.
What is the InChIKey of N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline?
The InChIKey is HDIHBNWEFVHZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F7N5O2/c19-12-4-8(3-9-5-14(31-15(9)12)16-27-29-30-28-16)7-26-10-1-2-13(32-18(23,24)25)11(6-10)17(20,21)22/h1-6,26H,7H2,(H,27,28,29,30).
What are the key properties of N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline?
N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline has a molecular weight of 461.30 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 118452697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).