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

C7H9F3N4O2 — CID 107047663

IUPAC1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCn1nnc(CC(=O)COCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O2/c1-14-12-6(11-13-14)2-5(15)3-16-4-7(8,9)10/h2-4H2,1H3
InChIKeySPRGDXXNSYXTAH-UHFFFAOYSA-N
MW238.17 g/mol
LogP-0.10
Rot. Bonds5

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

1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (PubChem CID 107047663) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.

Molecular Properties

Compound Name1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
PubChem CID107047663
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCn1nnc(CC(=O)COCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O2/c1-14-12-6(11-13-14)2-5(15)3-16-4-7(8,9)10/h2-4H2,1H3
InChIKeySPRGDXXNSYXTAH-UHFFFAOYSA-N
XLogP-0.10
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Methyltetrazol-5-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 107047666
1-Methoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107046931
1-(2-Methyltetrazol-5-yl)-3-propoxypropan-2-one
CID 107046955
3-Ethoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047078
1-Ethoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047179
1,1-Dimethoxy-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047275
3-Methoxy-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107047283
1-[(2-Methylpropan-2-yl)oxy]-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107063283
1-(2-Methyltetrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 107063510
1-(2-Methoxyethoxy)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 108053653

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The IUPAC name of 1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (CID 107047663) is 1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.
What is the SMILES notation for 1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The canonical SMILES for 1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is Cn1nnc(CC(=O)COCC(F)(F)F)n1.
What is the InChIKey of 1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The InChIKey is SPRGDXXNSYXTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-14-12-6(11-13-14)2-5(15)3-16-4-7(8,9)10/h2-4H2,1H3.
What are the key properties of 1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
1-(2-methyltetrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one has a molecular weight of 238.17 g/mol, XLogP of -0.10, 5 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-(2,2,2-trifluoroethoxy)propan-2-one is sourced from PubChem (CID 107047663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).