1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one

C9H14FN3O — CID 59247921

IUPAC1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one
SMILESCCC(=O)Cn1cc(CCCF)nn1
InChIInChI=1S/C9H14FN3O/c1-2-9(14)7-13-6-8(11-12-13)4-3-5-10/h6H,2-5,7H2,1H3
InChIKeyGAVDCLHDSCHMKP-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.16
Rot. Bonds6

About 1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one

1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one (PubChem CID 59247921) has the molecular formula C9H14FN3O and a molecular weight of 199.23 g/mol. Its IUPAC name is 1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one
PubChem CID59247921
Molecular FormulaC9H14FN3O
Molecular Weight199.23 g/mol
Exact Mass199.11
IUPAC Name1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one
SMILESCCC(=O)Cn1cc(CCCF)nn1
InChIInChI=1S/C9H14FN3O/c1-2-9(14)7-13-6-8(11-12-13)4-3-5-10/h6H,2-5,7H2,1H3
InChIKeyGAVDCLHDSCHMKP-UHFFFAOYSA-N
XLogP1.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one?
The IUPAC name of 1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one (CID 59247921) is 1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one.
What is the SMILES notation for 1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one?
The canonical SMILES for 1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one is CCC(=O)Cn1cc(CCCF)nn1.
What is the InChIKey of 1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one?
The InChIKey is GAVDCLHDSCHMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O/c1-2-9(14)7-13-6-8(11-12-13)4-3-5-10/h6H,2-5,7H2,1H3.
What are the key properties of 1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one?
1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one has a molecular weight of 199.23 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoropropyl)triazol-1-yl]butan-2-one is sourced from PubChem (CID 59247921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).