2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane

C13H22FN5 — CID 154742911

IUPAC2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane
SMILESCN1CCC2(CCN(Cc3ncnn3CCF)C2)C1
InChIInChI=1S/C13H22FN5/c1-17-5-2-13(9-17)3-6-18(10-13)8-12-15-11-16-19(12)7-4-14/h11H,2-10H2,1H3
InChIKeyXYVWFDKLTRKBED-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.78
Rot. Bonds4

About 2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane

2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane (PubChem CID 154742911) has the molecular formula C13H22FN5 and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane
PubChem CID154742911
Molecular FormulaC13H22FN5
Molecular Weight267.35 g/mol
Exact Mass267.19
IUPAC Name2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane
SMILESCN1CCC2(CCN(Cc3ncnn3CCF)C2)C1
InChIInChI=1S/C13H22FN5/c1-17-5-2-13(9-17)3-6-18(10-13)8-12-15-11-16-19(12)7-4-14/h11H,2-10H2,1H3
InChIKeyXYVWFDKLTRKBED-UHFFFAOYSA-N
XLogP0.78
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 172880676
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CID 19610950
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CID 19610951
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CID 15663643
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CID 72888502
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CID 105551396

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane?
The IUPAC name of 2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane (CID 154742911) is 2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane.
What is the SMILES notation for 2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane?
The canonical SMILES for 2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane is CN1CCC2(CCN(Cc3ncnn3CCF)C2)C1.
What is the InChIKey of 2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane?
The InChIKey is XYVWFDKLTRKBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN5/c1-17-5-2-13(9-17)3-6-18(10-13)8-12-15-11-16-19(12)7-4-14/h11H,2-10H2,1H3.
What are the key properties of 2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane?
2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane has a molecular weight of 267.35 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 154742911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).