N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine

C12H20F2N4 — CID 114225072

IUPACN-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CC2CCC(F)(F)C2)nn1
InChIInChI=1S/C12H20F2N4/c1-2-5-15-7-11-9-18(17-16-11)8-10-3-4-12(13,14)6-10/h9-10,15H,2-8H2,1H3
InChIKeyLVHNZLGHABNCBD-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.21
Rot. Bonds6

About N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 114225072) has the molecular formula C12H20F2N4 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID114225072
Molecular FormulaC12H20F2N4
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC NameN-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CC2CCC(F)(F)C2)nn1
InChIInChI=1S/C12H20F2N4/c1-2-5-15-7-11-9-18(17-16-11)8-10-3-4-12(13,14)6-10/h9-10,15H,2-8H2,1H3
InChIKeyLVHNZLGHABNCBD-UHFFFAOYSA-N
XLogP2.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.21
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

1-[1-[(3,3-difluorocyclohexyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 114225070
N-[[1-[[(3R)-oxolan-3-yl]methyl]triazol-4-yl]methyl]butan-1-amine
CID 125456676
1-[(3,3-difluorocyclopentyl)methyl]triazole-4-carboxamide
CID 146136211
N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66192330
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-(2-ethylsulfonylethyl)triazol-4-yl]methyl]propan-1-amine
CID 66194117
N-[[1-(2-ethylbutyl)triazol-4-yl]methyl]propan-1-amine
CID 82931017
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
2-methoxy-N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66205617
N-[[1-[2-[methyl(oxan-4-ylmethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 63705832
N-[[1-[2-(2,5-dimethylmorpholin-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62433705
1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole
CID 167871611

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine (CID 114225072) is N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CC2CCC(F)(F)C2)nn1.
What is the InChIKey of N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is LVHNZLGHABNCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4/c1-2-5-15-7-11-9-18(17-16-11)8-10-3-4-12(13,14)6-10/h9-10,15H,2-8H2,1H3.
What are the key properties of N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 258.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,3-difluorocyclopentyl)methyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 114225072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).