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

C8H15FN4 — CID 80698205

IUPACN-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCF)nn1
InChIInChI=1S/C8H15FN4/c1-2-4-10-6-8-7-13(5-3-9)12-11-8/h7,10H,2-6H2,1H3
InChIKeyWNSMLGDSPDJYCQ-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.75
Rot. Bonds6

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

N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 80698205) has the molecular formula C8H15FN4 and a molecular weight of 186.23 g/mol. Its IUPAC name is N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID80698205
Molecular FormulaC8H15FN4
Molecular Weight186.23 g/mol
Exact Mass186.13
IUPAC NameN-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCF)nn1
InChIInChI=1S/C8H15FN4/c1-2-4-10-6-8-7-13(5-3-9)12-11-8/h7,10H,2-6H2,1H3
InChIKeyWNSMLGDSPDJYCQ-UHFFFAOYSA-N
XLogP0.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.75
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

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N-[(1-ethyltriazol-4-yl)methyl]-N-methylprop-2-yn-1-amine
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(1-Methyl-1H-1,2,3-triazol-5-YL)methanamine
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1-(1-methyl-1H-1,2,3-triazol-4-yl)ethan-1-amine
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(1-methyl-1H-1,2,3-triazol-4-yl)methanamine hydrochloride
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(1-ethyl-1H-1,2,3-triazol-5-yl)methanamine
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2-(1-ethyl-1H-1,2,3-triazol-4-yl)ethan-1-amine
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1-(1-methyl-1H-1,2,3-triazol-5-yl)methanamine hydrochloride
CID 110209505
methyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine hydrochloride
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ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine
CID 62755740
1-[[1-[3-[4-(1,5,9-Triazacyclododec-1-ylmethyl)triazol-1-yl]propyl]triazol-4-yl]methyl]-1,5,9-triazacyclododecane
CID 57393419

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine (CID 80698205) is N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCF)nn1.
What is the InChIKey of N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is WNSMLGDSPDJYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FN4/c1-2-4-10-6-8-7-13(5-3-9)12-11-8/h7,10H,2-6H2,1H3.
What are the key properties of N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 186.23 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 80698205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).