3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one

C14H17BrF3NO2 — CID 77228859

IUPAC3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one
SMILESCC(=O)C(CCNCC(O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrF3NO2/c1-9(20)12(10-2-4-11(15)5-3-10)6-7-19-8-13(21)14(16,17)18/h2-5,12-13,19,21H,6-8H2,1H3
InChIKeyVMUCDAXRWFMQBO-UHFFFAOYSA-N
MW368.19 g/mol
LogP3.02
Rot. Bonds7

About 3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one

3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one (PubChem CID 77228859) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one
PubChem CID77228859
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Name3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one
SMILESCC(=O)C(CCNCC(O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrF3NO2/c1-9(20)12(10-2-4-11(15)5-3-10)6-7-19-8-13(21)14(16,17)18/h2-5,12-13,19,21H,6-8H2,1H3
InChIKeyVMUCDAXRWFMQBO-UHFFFAOYSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one?
The IUPAC name of 3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one (CID 77228859) is 3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one?
The canonical SMILES for 3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one is CC(=O)C(CCNCC(O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one?
The InChIKey is VMUCDAXRWFMQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-9(20)12(10-2-4-11(15)5-3-10)6-7-19-8-13(21)14(16,17)18/h2-5,12-13,19,21H,6-8H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one?
3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one has a molecular weight of 368.19 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one is sourced from PubChem (CID 77228859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).