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

C17H10Cl2F3N5O — CID 118452492

IUPAC3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCc2cc3cc(-c4nn[nH]n4)oc3cc2Cl)cc1Cl
InChIInChI=1S/C17H10Cl2F3N5O/c18-12-6-14-8(4-15(28-14)16-24-26-27-25-16)3-9(12)7-23-10-1-2-11(13(19)5-10)17(20,21)22/h1-6,23H,7H2,(H,24,25,26,27)
InChIKeyMKTQNMYGPNBSNP-UHFFFAOYSA-N
MW428.20 g/mol
LogP5.55
Rot. Bonds4

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

3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline (PubChem CID 118452492) has the molecular formula C17H10Cl2F3N5O and a molecular weight of 428.20 g/mol. Its IUPAC name is 3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline
PubChem CID118452492
Molecular FormulaC17H10Cl2F3N5O
Molecular Weight428.20 g/mol
Exact Mass427.02
IUPAC Name3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCc2cc3cc(-c4nn[nH]n4)oc3cc2Cl)cc1Cl
InChIInChI=1S/C17H10Cl2F3N5O/c18-12-6-14-8(4-15(28-14)16-24-26-27-25-16)3-9(12)7-23-10-1-2-11(13(19)5-10)17(20,21)22/h1-6,23H,7H2,(H,24,25,26,27)
InChIKeyMKTQNMYGPNBSNP-UHFFFAOYSA-N
XLogP5.55
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.20
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline
CID 118452651
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
3-chloro-4-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452471
6-chloro-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-5-(trifluoromethyl)pyridin-3-amine
CID 118452445
4-chloro-3-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452539
N-[[7-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethoxy)-3-(trifluoromethyl)aniline
CID 118452697
5-[[5-bromo-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methylamino]-2-(difluoromethoxy)benzonitrile
CID 118452681
2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform
CID 158690519
1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11177530
4-chloro-N-(1H-pyrrol-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 66409588
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 114487520

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline (CID 118452492) is 3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCc2cc3cc(-c4nn[nH]n4)oc3cc2Cl)cc1Cl.
What is the InChIKey of 3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline?
The InChIKey is MKTQNMYGPNBSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N5O/c18-12-6-14-8(4-15(28-14)16-24-26-27-25-16)3-9(12)7-23-10-1-2-11(13(19)5-10)17(20,21)22/h1-6,23H,7H2,(H,24,25,26,27).
What are the key properties of 3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline?
3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline has a molecular weight of 428.20 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 118452492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).