3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one

C14H15F3N4O — CID 2739045

IUPAC3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one
SMILESCC(C)(C)C(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H15F3N4O/c1-13(2,3)11(22)8-21-19-12(18-20-21)9-4-6-10(7-5-9)14(15,16)17/h4-7H,8H2,1-3H3
InChIKeyYWRSPSAXTBGPHL-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.97
Rot. Bonds3

About 3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one

3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one (PubChem CID 2739045) has the molecular formula C14H15F3N4O and a molecular weight of 312.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one
PubChem CID2739045
Molecular FormulaC14H15F3N4O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC Name3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one
SMILESCC(C)(C)C(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H15F3N4O/c1-13(2,3)11(22)8-21-19-12(18-20-21)9-4-6-10(7-5-9)14(15,16)17/h4-7H,8H2,1-3H3
InChIKeyYWRSPSAXTBGPHL-UHFFFAOYSA-N
XLogP2.97
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2739047
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CID 701825
CID 701825
CID 658397
CID 658397
CID 2739043
CID 2739043
CID 654834
CID 654834
CID 1243750
CID 1243750
CID 2730909
CID 2730909
CID 706932
CID 706932
CID 1509031
CID 1509031
CID 764065
CID 764065
CID 2730467
CID 2730467
CID 2730355
CID 2730355

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one (CID 2739045) is 3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one is CC(C)(C)C(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one?
The InChIKey is YWRSPSAXTBGPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O/c1-13(2,3)11(22)8-21-19-12(18-20-21)9-4-6-10(7-5-9)14(15,16)17/h4-7H,8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one?
3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one has a molecular weight of 312.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]butan-2-one is sourced from PubChem (CID 2739045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).