N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine

C14H17F3N4 — CID 66192180

IUPACN-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C14H17F3N4/c1-2-7-18-8-12-10-21(20-19-12)9-11-5-3-4-6-13(11)14(15,16)17/h3-6,10,18H,2,7-9H2,1H3
InChIKeyLGCICMGVVQIOLO-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.84
Rot. Bonds6

About N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66192180) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66192180
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC NameN-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C14H17F3N4/c1-2-7-18-8-12-10-21(20-19-12)9-11-5-3-4-6-13(11)14(15,16)17/h3-6,10,18H,2,7-9H2,1H3
InChIKeyLGCICMGVVQIOLO-UHFFFAOYSA-N
XLogP2.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.84
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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Related Compounds

N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66191658
2-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethanol
CID 55066755
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
N-[[1-(thiophen-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192968
N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66193350
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66191986
3-[1-pyridin-3-yl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl]pyridine
CID 67265099
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
CID 66192386
N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192750

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine (CID 66192180) is N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is LGCICMGVVQIOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-2-7-18-8-12-10-21(20-19-12)9-11-5-3-4-6-13(11)14(15,16)17/h3-6,10,18H,2,7-9H2,1H3.
What are the key properties of N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 298.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66192180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).