2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one

C17H22BrF3N2O2 — CID 55981641

IUPAC2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCCN(CC(F)(F)F)CC2)c(Br)c1
InChIInChI=1S/C17H22BrF3N2O2/c1-12-4-5-15(14(18)10-12)25-13(2)16(24)23-7-3-6-22(8-9-23)11-17(19,20)21/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyACWYDTYGGUTNST-UHFFFAOYSA-N
MW423.27 g/mol
LogP3.62
Rot. Bonds4

About 2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one

2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 55981641) has the molecular formula C17H22BrF3N2O2 and a molecular weight of 423.27 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID55981641
Molecular FormulaC17H22BrF3N2O2
Molecular Weight423.27 g/mol
Exact Mass422.08
IUPAC Name2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCCN(CC(F)(F)F)CC2)c(Br)c1
InChIInChI=1S/C17H22BrF3N2O2/c1-12-4-5-15(14(18)10-12)25-13(2)16(24)23-7-3-6-22(8-9-23)11-17(19,20)21/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyACWYDTYGGUTNST-UHFFFAOYSA-N
XLogP3.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 78898422
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 51545756
2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 55147322
1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258730
2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 119662092
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232
(2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 124680092
2-[2-(aminomethyl)-4-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 63322604
2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one
CID 63052674

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one (CID 55981641) is 2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one is Cc1ccc(OC(C)C(=O)N2CCCN(CC(F)(F)F)CC2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ACWYDTYGGUTNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF3N2O2/c1-12-4-5-15(14(18)10-12)25-13(2)16(24)23-7-3-6-22(8-9-23)11-17(19,20)21/h4-5,10,13H,3,6-9,11H2,1-2H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 423.27 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 55981641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).