1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one

C15H14F6N4O — CID 2730355

IUPAC1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H14F6N4O/c1-13(2,3)11(26)7-25-23-12(22-24-25)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-6H,7H2,1-3H3
InChIKeyNMKWCBZLVNPNDF-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.99
Rot. Bonds3

About 1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one

1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one (PubChem CID 2730355) has the molecular formula C15H14F6N4O and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one
PubChem CID2730355
Molecular FormulaC15H14F6N4O
Molecular Weight380.29 g/mol
Exact Mass380.11
IUPAC Name1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H14F6N4O/c1-13(2,3)11(26)7-25-23-12(22-24-25)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-6H,7H2,1-3H3
InChIKeyNMKWCBZLVNPNDF-UHFFFAOYSA-N
XLogP3.99
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2739045
CID 2739045
CID 2739047
CID 2739047
CID 2730764
CID 2730764
CID 2730909
CID 2730909
CID 2730381
CID 2730381
CID 2730382
CID 2730382
CID 2730408
CID 2730408
CID 47082931
CID 47082931
CID 90673044
CID 90673044
CID 723303
CID 723303
CID 2730766
CID 2730766
CID 5903366
CID 5903366

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one (CID 2730355) is 1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one?
The InChIKey is NMKWCBZLVNPNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N4O/c1-13(2,3)11(26)7-25-23-12(22-24-25)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-6H,7H2,1-3H3.
What are the key properties of 1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one?
1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one has a molecular weight of 380.29 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 2730355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).