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

C19H17ClFN5O2 — CID 118460914

IUPACN-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline
SMILESCCOc1ccc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2Cl)cc1CF
InChIInChI=1S/C19H17ClFN5O2/c1-2-27-16-4-3-14(5-12(16)9-21)22-10-13-8-17-11(6-15(13)20)7-18(28-17)19-23-25-26-24-19/h3-8,22H,2,9-10H2,1H3,(H,23,24,25,26)
InChIKeyUNXBCBDKSVODCJ-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.75
Rot. Bonds7

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

N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline (PubChem CID 118460914) has the molecular formula C19H17ClFN5O2 and a molecular weight of 401.83 g/mol. Its IUPAC name is N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline.

Molecular Properties

Compound NameN-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline
PubChem CID118460914
Molecular FormulaC19H17ClFN5O2
Molecular Weight401.83 g/mol
Exact Mass401.11
IUPAC NameN-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline
SMILESCCOc1ccc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2Cl)cc1CF
InChIInChI=1S/C19H17ClFN5O2/c1-2-27-16-4-3-14(5-12(16)9-21)22-10-13-8-17-11(6-15(13)20)7-18(28-17)19-23-25-26-24-19/h3-8,22H,2,9-10H2,1H3,(H,23,24,25,26)
InChIKeyUNXBCBDKSVODCJ-UHFFFAOYSA-N
XLogP4.75
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-N-[[5-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-3-(trifluoromethyl)aniline
CID 118452474
N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-propyl-3-(trifluoromethyl)aniline
CID 118452651
3-chloro-N-[[6-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(trifluoromethyl)aniline
CID 118452492
3-chloro-4-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452471
4-chloro-3-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452539
N-[[6-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]-4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)aniline
CID 118452488
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
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 66542076
6-chloro-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-5-(trifluoromethyl)pyridin-3-amine
CID 118452445
[5-[(3,4-dichlorophenyl)methylamino]-2-ethoxyphenyl]methanol
CID 60981003
3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
CID 80696118

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline?
The IUPAC name of N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline (CID 118460914) is N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline.
What is the SMILES notation for N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline?
The canonical SMILES for N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline is CCOc1ccc(NCc2cc3oc(-c4nn[nH]n4)cc3cc2Cl)cc1CF.
What is the InChIKey of N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline?
The InChIKey is UNXBCBDKSVODCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O2/c1-2-27-16-4-3-14(5-12(16)9-21)22-10-13-8-17-11(6-15(13)20)7-18(28-17)19-23-25-26-24-19/h3-8,22H,2,9-10H2,1H3,(H,23,24,25,26).
What are the key properties of N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline?
N-[[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-4-ethoxy-3-(fluoromethyl)aniline has a molecular weight of 401.83 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-ethoxy-3-(fluoromethyl)aniline is sourced from PubChem (CID 118460914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).