1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one

C22H15BrF3N3O2 — CID 142810803

IUPAC1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one
SMILESCC(=O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrF3N3O2/c1-13(30)21(14-6-9-16(23)10-7-14)31-20-11-8-15(22(24,25)26)12-19(20)29-27-17-4-2-3-5-18(17)28-29/h2-12,21H,1H3
InChIKeyNPAZMXYDJPCPPQ-UHFFFAOYSA-N
MW490.28 g/mol
LogP5.91
Rot. Bonds5

About 1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one

1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one (PubChem CID 142810803) has the molecular formula C22H15BrF3N3O2 and a molecular weight of 490.28 g/mol. Its IUPAC name is 1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one.

Molecular Properties

Compound Name1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one
PubChem CID142810803
Molecular FormulaC22H15BrF3N3O2
Molecular Weight490.28 g/mol
Exact Mass489.03
IUPAC Name1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one
SMILESCC(=O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrF3N3O2/c1-13(30)21(14-6-9-16(23)10-7-14)31-20-11-8-15(22(24,25)26)12-19(20)29-27-17-4-2-3-5-18(17)28-29/h2-12,21H,1H3
InChIKeyNPAZMXYDJPCPPQ-UHFFFAOYSA-N
XLogP5.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.28
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one?
The IUPAC name of 1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one (CID 142810803) is 1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one.
What is the SMILES notation for 1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one?
The canonical SMILES for 1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one is CC(=O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one?
The InChIKey is NPAZMXYDJPCPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3N3O2/c1-13(30)21(14-6-9-16(23)10-7-14)31-20-11-8-15(22(24,25)26)12-19(20)29-27-17-4-2-3-5-18(17)28-29/h2-12,21H,1H3.
What are the key properties of 1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one?
1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one has a molecular weight of 490.28 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-1-(4-bromophenyl)propan-2-one is sourced from PubChem (CID 142810803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).