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

C20H17ClF3N5O — CID 118452651

IUPACN-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline
SMILESCCCc1ccc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C20H17ClF3N5O/c1-2-3-11-4-5-14(9-15(11)20(22,23)24)25-10-13-8-17-12(6-16(13)21)7-18(30-17)19-26-28-29-27-19/h4-9,25H,2-3,10H2,1H3,(H,26,27,28,29)
InChIKeyMMCFBBWIEYOOJL-UHFFFAOYSA-N
MW435.84 g/mol
LogP5.85
Rot. Bonds6

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

N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline (PubChem CID 118452651) has the molecular formula C20H17ClF3N5O and a molecular weight of 435.84 g/mol. Its IUPAC name is N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline
PubChem CID118452651
Molecular FormulaC20H17ClF3N5O
Molecular Weight435.84 g/mol
Exact Mass435.11
IUPAC NameN-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline
SMILESCCCc1ccc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C20H17ClF3N5O/c1-2-3-11-4-5-14(9-15(11)20(22,23)24)25-10-13-8-17-12(6-16(13)21)7-18(30-17)19-26-28-29-27-19/h4-9,25H,2-3,10H2,1H3,(H,26,27,28,29)
InChIKeyMMCFBBWIEYOOJL-UHFFFAOYSA-N
XLogP5.85
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.84
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline (CID 118452651) is N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline is CCCc1ccc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2Cl)cc1C(F)(F)F.
What is the InChIKey of N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline?
The InChIKey is MMCFBBWIEYOOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O/c1-2-3-11-4-5-14(9-15(11)20(22,23)24)25-10-13-8-17-12(6-16(13)21)7-18(30-17)19-26-28-29-27-19/h4-9,25H,2-3,10H2,1H3,(H,26,27,28,29).
What are the key properties of N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline?
N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline has a molecular weight of 435.84 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 118452651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).