3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol

C10H18F2N4O2 — CID 114126859

IUPAC3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNCCOCC(F)F)nn1
InChIInChI=1S/C10H18F2N4O2/c11-10(12)8-18-5-2-13-6-9-7-16(15-14-9)3-1-4-17/h7,10,13,17H,1-6,8H2
InChIKeyABHGKXDCNCSHDS-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.03
Rot. Bonds10

About 3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 114126859) has the molecular formula C10H18F2N4O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol
PubChem CID114126859
Molecular FormulaC10H18F2N4O2
Molecular Weight264.28 g/mol
Exact Mass264.14
IUPAC Name3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNCCOCC(F)F)nn1
InChIInChI=1S/C10H18F2N4O2/c11-10(12)8-18-5-2-13-6-9-7-16(15-14-9)3-1-4-17/h7,10,13,17H,1-6,8H2
InChIKeyABHGKXDCNCSHDS-UHFFFAOYSA-N
XLogP0.03
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[4-(Methylaminomethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol
CID 101793833
3-[(1-Tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 103527702
Ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate
CID 126666292
N-[[1-(1,2-dihydroxyethyl)triazol-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 134574209
Ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 171924374
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 55073206
2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55073252
N-methyl-1-[1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine
CID 55077557
[1-[2-(2,2,3,3-Tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine
CID 55077603
[1-[3-(2,2,2-Trifluoroethoxy)propyl]triazol-4-yl]methanamine
CID 62055315
[1-[2-(2,2,2-Trifluoroethoxy)ethyl]triazol-4-yl]methanamine
CID 62056269
N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine
CID 62444658

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol (CID 114126859) is 3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol is OCCCn1cc(CNCCOCC(F)F)nn1.
What is the InChIKey of 3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is ABHGKXDCNCSHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N4O2/c11-10(12)8-18-5-2-13-6-9-7-16(15-14-9)3-1-4-17/h7,10,13,17H,1-6,8H2.
What are the key properties of 3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 264.28 g/mol, XLogP of 0.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 114126859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).