N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C14H17F3N6O — CID 56801304

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(C)c1ccc(CN(CC(F)(F)F)C(=O)Cn2cnnn2)cc1
InChIInChI=1S/C14H17F3N6O/c1-21(2)12-5-3-11(4-6-12)7-22(9-14(15,16)17)13(24)8-23-10-18-19-20-23/h3-6,10H,7-9H2,1-2H3
InChIKeyCRMNWNBFTLUQBI-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.33
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 56801304) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID56801304
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(C)c1ccc(CN(CC(F)(F)F)C(=O)Cn2cnnn2)cc1
InChIInChI=1S/C14H17F3N6O/c1-21(2)12-5-3-11(4-6-12)7-22(9-14(15,16)17)13(24)8-23-10-18-19-20-23/h3-6,10H,7-9H2,1-2H3
InChIKeyCRMNWNBFTLUQBI-UHFFFAOYSA-N
XLogP1.33
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 56801304) is N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is CN(C)c1ccc(CN(CC(F)(F)F)C(=O)Cn2cnnn2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CRMNWNBFTLUQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-21(2)12-5-3-11(4-6-12)7-22(9-14(15,16)17)13(24)8-23-10-18-19-20-23/h3-6,10H,7-9H2,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 342.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 56801304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).