3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile

C18H15F3N6 — CID 87021498

IUPAC3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N6/c1-26(11-14-4-2-3-13(9-14)10-22)12-17-23-24-25-27(17)16-7-5-15(6-8-16)18(19,20)21/h2-9H,11-12H2,1H3
InChIKeyDHSLOBFRNSFJGA-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.18
Rot. Bonds5

About 3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile

3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile (PubChem CID 87021498) has the molecular formula C18H15F3N6 and a molecular weight of 372.35 g/mol. Its IUPAC name is 3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile
PubChem CID87021498
Molecular FormulaC18H15F3N6
Molecular Weight372.35 g/mol
Exact Mass372.13
IUPAC Name3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N6/c1-26(11-14-4-2-3-13(9-14)10-22)12-17-23-24-25-27(17)16-7-5-15(6-8-16)18(19,20)21/h2-9H,11-12H2,1H3
InChIKeyDHSLOBFRNSFJGA-UHFFFAOYSA-N
XLogP3.18
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile 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
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
CID 47551325
1-(3-fluorophenyl)-N-methyl-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 18088026
N-propyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
CID 87021490
1-[propan-2-yl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propan-2-ol
CID 111108025
3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile
CID 175996234
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 60696115
1-cyclopropyl-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
CID 87021459
N,2-dimethyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]cyclohexan-1-amine
CID 112844003
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
N-ethyl-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
CID 123487323
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile (CID 87021498) is 3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)Cc1nnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile?
The InChIKey is DHSLOBFRNSFJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6/c1-26(11-14-4-2-3-13(9-14)10-22)12-17-23-24-25-27(17)16-7-5-15(6-8-16)18(19,20)21/h2-9H,11-12H2,1H3.
What are the key properties of 3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile?
3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile has a molecular weight of 372.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 87021498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).