N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide

C12H13BrF3NO2 — CID 113230236

IUPACN-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1c(Br)cccc1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-8-9(13)3-2-4-10(8)17-11(18)5-6-19-7-12(14,15)16/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyMNIYPNGVCKUWCP-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.67
Rot. Bonds5

About N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 113230236) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID113230236
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC NameN-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCc1c(Br)cccc1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-8-9(13)3-2-4-10(8)17-11(18)5-6-19-7-12(14,15)16/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyMNIYPNGVCKUWCP-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208640
N-(3-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103725412
N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103805508
3-(4-aminophenoxy)-N-(3-bromo-2-methylphenyl)propanamide
CID 107623924
N-(3-bromo-2-methylphenyl)-2-hydroxyacetamide
CID 123237382
N-(3-iodo-2-methylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 113368783
N-(3-chloro-2-methylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 86915349
N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205646
N-[2-(benzenesulfonamido)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 49202160
N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107789933
N-(6-amino-2,3-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205571
3-(2,2-difluoroethoxy)-N-(2-methyl-3-sulfamoylphenyl)propanamide
CID 103211671

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 113230236) is N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide is Cc1c(Br)cccc1NC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is MNIYPNGVCKUWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-8-9(13)3-2-4-10(8)17-11(18)5-6-19-7-12(14,15)16/h2-4H,5-7H2,1H3,(H,17,18).
What are the key properties of N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 340.14 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 113230236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).