N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine

C11H12F3N5 — CID 44539757

IUPACN-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine
SMILESCNCCC(c1cc(F)c(F)cc1F)n1ncnn1
InChIInChI=1S/C11H12F3N5/c1-15-3-2-11(19-17-6-16-18-19)7-4-9(13)10(14)5-8(7)12/h4-6,11,15H,2-3H2,1H3
InChIKeyXBASFQVXYSSXRH-UHFFFAOYSA-N
MW271.25 g/mol
LogP1.29
Rot. Bonds5

About N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine

N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine (PubChem CID 44539757) has the molecular formula C11H12F3N5 and a molecular weight of 271.25 g/mol. Its IUPAC name is N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine
PubChem CID44539757
Molecular FormulaC11H12F3N5
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC NameN-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine
SMILESCNCCC(c1cc(F)c(F)cc1F)n1ncnn1
InChIInChI=1S/C11H12F3N5/c1-15-3-2-11(19-17-6-16-18-19)7-4-9(13)10(14)5-8(7)12/h4-6,11,15H,2-3H2,1H3
InChIKeyXBASFQVXYSSXRH-UHFFFAOYSA-N
XLogP1.29
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine?
The IUPAC name of N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine (CID 44539757) is N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine?
The canonical SMILES for N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine is CNCCC(c1cc(F)c(F)cc1F)n1ncnn1.
What is the InChIKey of N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine?
The InChIKey is XBASFQVXYSSXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5/c1-15-3-2-11(19-17-6-16-18-19)7-4-9(13)10(14)5-8(7)12/h4-6,11,15H,2-3H2,1H3.
What are the key properties of N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine?
N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine has a molecular weight of 271.25 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 44539757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).