2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone

C17H9ClF6N4O — CID 2730358

IUPAC2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClF6N4O/c18-13-3-1-9(2-4-13)14(29)8-28-26-15(25-27-28)10-5-11(16(19,20)21)7-12(6-10)17(22,23)24/h1-7H,8H2
InChIKeyRAEZCHZTSTVIIU-UHFFFAOYSA-N
MW434.73 g/mol
LogP4.91
Rot. Bonds4

About 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone

2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 2730358) has the molecular formula C17H9ClF6N4O and a molecular weight of 434.73 g/mol. Its IUPAC name is 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone
PubChem CID2730358
Molecular FormulaC17H9ClF6N4O
Molecular Weight434.73 g/mol
Exact Mass434.04
IUPAC Name2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClF6N4O/c18-13-3-1-9(2-4-13)14(29)8-28-26-15(25-27-28)10-5-11(16(19,20)21)7-12(6-10)17(22,23)24/h1-7H,8H2
InChIKeyRAEZCHZTSTVIIU-UHFFFAOYSA-N
XLogP4.91
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.73
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone (CID 2730358) is 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone is O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is RAEZCHZTSTVIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF6N4O/c18-13-3-1-9(2-4-13)14(29)8-28-26-15(25-27-28)10-5-11(16(19,20)21)7-12(6-10)17(22,23)24/h1-7H,8H2.
What are the key properties of 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone?
2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 434.73 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 2730358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).