1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine

C18H16F5N5O — CID 47551325

IUPAC1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
SMILESCN(Cc1cccc(OC(F)F)c1)Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F5N5O/c1-27(10-12-3-2-4-15(9-12)29-17(19)20)11-16-24-25-26-28(16)14-7-5-13(6-8-14)18(21,22)23/h2-9,17H,10-11H2,1H3
InChIKeyVEVZKMVYQKEBNA-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.91
Rot. Bonds7

About 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine

1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine (PubChem CID 47551325) has the molecular formula C18H16F5N5O and a molecular weight of 413.35 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
PubChem CID47551325
Molecular FormulaC18H16F5N5O
Molecular Weight413.35 g/mol
Exact Mass413.13
IUPAC Name1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
SMILESCN(Cc1cccc(OC(F)F)c1)Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F5N5O/c1-27(10-12-3-2-4-15(9-12)29-17(19)20)11-16-24-25-26-28(16)14-7-5-13(6-8-14)18(21,22)23/h2-9,17H,10-11H2,1H3
InChIKeyVEVZKMVYQKEBNA-UHFFFAOYSA-N
XLogP3.91
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine with MolForge

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Related Compounds

N-methyl-1-[4-(trifluoromethyl)phenyl]-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
CID 55857210
3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile
CID 87021498
1-(3-fluorophenyl)-N-methyl-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 18088026
1-[propan-2-yl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propan-2-ol
CID 111108025
N-propyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
CID 87021490
1-cyclopropyl-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
CID 87021459
N-ethyl-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
CID 123487323
1-[4-(difluoromethoxy)phenyl]-5-[(3-iodophenoxy)methyl]tetrazole
CID 55988919
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 18088323
N,2-dimethyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]cyclohexan-1-amine
CID 112844003
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
CID 155947258
3-(difluoromethoxy)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 136577410

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine (CID 47551325) is 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine is CN(Cc1cccc(OC(F)F)c1)Cc1nnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine?
The InChIKey is VEVZKMVYQKEBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N5O/c1-27(10-12-3-2-4-15(9-12)29-17(19)20)11-16-24-25-26-28(16)14-7-5-13(6-8-14)18(21,22)23/h2-9,17H,10-11H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine?
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine has a molecular weight of 413.35 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine is sourced from PubChem (CID 47551325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).