5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine

C9H15F3N4 — CID 115757859

IUPAC5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine
SMILESCn1nncc1CNCCCCC(F)(F)F
InChIInChI=1S/C9H15F3N4/c1-16-8(7-14-15-16)6-13-5-3-2-4-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyMVUBLTFVMWRRJF-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.64
Rot. Bonds6

About 5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine

5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine (PubChem CID 115757859) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine
PubChem CID115757859
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine
SMILESCn1nncc1CNCCCCC(F)(F)F
InChIInChI=1S/C9H15F3N4/c1-16-8(7-14-15-16)6-13-5-3-2-4-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyMVUBLTFVMWRRJF-UHFFFAOYSA-N
XLogP1.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine?
The IUPAC name of 5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine (CID 115757859) is 5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine.
What is the SMILES notation for 5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine?
The canonical SMILES for 5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine is Cn1nncc1CNCCCCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine?
The InChIKey is MVUBLTFVMWRRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-16-8(7-14-15-16)6-13-5-3-2-4-9(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of 5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine?
5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine has a molecular weight of 236.24 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine is sourced from PubChem (CID 115757859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).