1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine

C4H6F3N5 — CID 174481604

IUPAC1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine
SMILESCn1nnc(CNC(F)(F)F)n1
InChIInChI=1S/C4H6F3N5/c1-12-10-3(9-11-12)2-8-4(5,6)7/h8H,2H2,1H3
InChIKeySEEGZEVWAYYANS-UHFFFAOYSA-N
MW181.12 g/mol
LogP-0.18
Rot. Bonds2

About 1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine

1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine (PubChem CID 174481604) has the molecular formula C4H6F3N5 and a molecular weight of 181.12 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine
PubChem CID174481604
Molecular FormulaC4H6F3N5
Molecular Weight181.12 g/mol
Exact Mass181.06
IUPAC Name1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine
SMILESCn1nnc(CNC(F)(F)F)n1
InChIInChI=1S/C4H6F3N5/c1-12-10-3(9-11-12)2-8-4(5,6)7/h8H,2H2,1H3
InChIKeySEEGZEVWAYYANS-UHFFFAOYSA-N
XLogP-0.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine?
The IUPAC name of 1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine (CID 174481604) is 1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine?
The canonical SMILES for 1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine is Cn1nnc(CNC(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine?
The InChIKey is SEEGZEVWAYYANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3N5/c1-12-10-3(9-11-12)2-8-4(5,6)7/h8H,2H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine?
1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine has a molecular weight of 181.12 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine is sourced from PubChem (CID 174481604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).