1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

C8H10F4N4O2 — CID 107047666

IUPAC1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCn1nnc(CC(=O)COCC(F)(F)C(F)F)n1
InChIInChI=1S/C8H10F4N4O2/c1-16-14-6(13-15-16)2-5(17)3-18-4-8(11,12)7(9)10/h7H,2-4H2,1H3
InChIKeyNWHDCPBDGQIQSV-UHFFFAOYSA-N
MW270.19 g/mol
LogP0.24
Rot. Bonds7

About 1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (PubChem CID 107047666) has the molecular formula C8H10F4N4O2 and a molecular weight of 270.19 g/mol. Its IUPAC name is 1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.

Molecular Properties

Compound Name1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
PubChem CID107047666
Molecular FormulaC8H10F4N4O2
Molecular Weight270.19 g/mol
Exact Mass270.07
IUPAC Name1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCn1nnc(CC(=O)COCC(F)(F)C(F)F)n1
InChIInChI=1S/C8H10F4N4O2/c1-16-14-6(13-15-16)2-5(17)3-18-4-8(11,12)7(9)10/h7H,2-4H2,1H3
InChIKeyNWHDCPBDGQIQSV-UHFFFAOYSA-N
XLogP0.24
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The IUPAC name of 1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (CID 107047666) is 1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.
What is the SMILES notation for 1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The canonical SMILES for 1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is Cn1nnc(CC(=O)COCC(F)(F)C(F)F)n1.
What is the InChIKey of 1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The InChIKey is NWHDCPBDGQIQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F4N4O2/c1-16-14-6(13-15-16)2-5(17)3-18-4-8(11,12)7(9)10/h7H,2-4H2,1H3.
What are the key properties of 1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one has a molecular weight of 270.19 g/mol, XLogP of 0.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is sourced from PubChem (CID 107047666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).