3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one

C7H10F3N5O — CID 107062287

IUPAC3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCn1nnc(CC(=O)C(C)(N)C(F)(F)F)n1
InChIInChI=1S/C7H10F3N5O/c1-6(11,7(8,9)10)4(16)3-5-12-14-15(2)13-5/h3,11H2,1-2H3
InChIKeyWCNMOKWNCCRPQF-UHFFFAOYSA-N
MW237.18 g/mol
LogP-0.40
Rot. Bonds3

About 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one

3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107062287) has the molecular formula C7H10F3N5O and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107062287
Molecular FormulaC7H10F3N5O
Molecular Weight237.18 g/mol
Exact Mass237.08
IUPAC Name3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCn1nnc(CC(=O)C(C)(N)C(F)(F)F)n1
InChIInChI=1S/C7H10F3N5O/c1-6(11,7(8,9)10)4(16)3-5-12-14-15(2)13-5/h3,11H2,1-2H3
InChIKeyWCNMOKWNCCRPQF-UHFFFAOYSA-N
XLogP-0.40
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,4,4-Trifluoro-1-(2-methyltetrazol-5-yl)-3-(trifluoromethyl)butan-2-one
CID 113911972
3-Amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107061888
4-Amino-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one
CID 107061952
1-(1-Aminocyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107062104
4-Amino-4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107062152
3-Amino-3-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107062256
3-Amino-3-ethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107062284

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107062287) is 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one is Cn1nnc(CC(=O)C(C)(N)C(F)(F)F)n1.
What is the InChIKey of 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is WCNMOKWNCCRPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N5O/c1-6(11,7(8,9)10)4(16)3-5-12-14-15(2)13-5/h3,11H2,1-2H3.
What are the key properties of 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one?
3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 237.18 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107062287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).