4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one

C8H12F2N4O2 — CID 107047576

IUPAC4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCn1nnc(CC(=O)CCOCC(F)F)n1
InChIInChI=1S/C8H12F2N4O2/c1-14-12-8(11-13-14)4-6(15)2-3-16-5-7(9)10/h7H,2-5H2,1H3
InChIKeyKYHWNMOVPSEXID-UHFFFAOYSA-N
MW234.21 g/mol
LogP-0.01
Rot. Bonds7

About 4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one

4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107047576) has the molecular formula C8H12F2N4O2 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107047576
Molecular FormulaC8H12F2N4O2
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC Name4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCn1nnc(CC(=O)CCOCC(F)F)n1
InChIInChI=1S/C8H12F2N4O2/c1-14-12-8(11-13-14)4-6(15)2-3-16-5-7(9)10/h7H,2-5H2,1H3
InChIKeyKYHWNMOVPSEXID-UHFFFAOYSA-N
XLogP-0.01
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 107047574
4-Methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107046923
4-Methoxy-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047451
4-(2-Methoxyethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047567
4-Ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047685
1-(2-Methyltetrazol-5-yl)-4-propoxybutan-2-one
CID 107063412

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107047576) is 4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one is Cn1nnc(CC(=O)CCOCC(F)F)n1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is KYHWNMOVPSEXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O2/c1-14-12-8(11-13-14)4-6(15)2-3-16-5-7(9)10/h7H,2-5H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one?
4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 234.21 g/mol, XLogP of -0.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107047576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).