3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one

C10H15F2N3O2 — CID 103147118

IUPAC3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one
SMILESCCCn1nncc1C(=O)CCOCC(F)F
InChIInChI=1S/C10H15F2N3O2/c1-2-4-15-8(6-13-14-15)9(16)3-5-17-7-10(11)12/h6,10H,2-5,7H2,1H3
InChIKeyXQOVSDWZJJNFMU-UHFFFAOYSA-N
MW247.24 g/mol
LogP1.54
Rot. Bonds8

About 3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one

3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one (PubChem CID 103147118) has the molecular formula C10H15F2N3O2 and a molecular weight of 247.24 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one
PubChem CID103147118
Molecular FormulaC10H15F2N3O2
Molecular Weight247.24 g/mol
Exact Mass247.11
IUPAC Name3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one
SMILESCCCn1nncc1C(=O)CCOCC(F)F
InChIInChI=1S/C10H15F2N3O2/c1-2-4-15-8(6-13-14-15)9(16)3-5-17-7-10(11)12/h6,10H,2-5,7H2,1H3
InChIKeyXQOVSDWZJJNFMU-UHFFFAOYSA-N
XLogP1.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-propyltriazol-4-yl)octan-1-one
CID 115802389
4-amino-1-(3-propyltriazol-4-yl)pentan-1-one
CID 114692018
2-ethyl-1-(3-propyltriazol-4-yl)butan-1-one
CID 115802313
3-amino-3-methyl-1-(3-propyltriazol-4-yl)butan-1-one
CID 114692097
3-amino-4,4-dimethyl-1-(3-propyltriazol-4-yl)pentan-1-one
CID 114692341
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147319
(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone
CID 114685686
2-methoxy-1-[3-(2-methoxyethyl)triazol-4-yl]ethanone
CID 165457733
4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid
CID 84733430
2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone
CID 105129405
3-(2,2-difluoroethoxy)-1-(3-propylphenyl)propan-1-one
CID 103147225
1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147081

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one (CID 103147118) is 3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one is CCCn1nncc1C(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one?
The InChIKey is XQOVSDWZJJNFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2/c1-2-4-15-8(6-13-14-15)9(16)3-5-17-7-10(11)12/h6,10H,2-5,7H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one has a molecular weight of 247.24 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 103147118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).