N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide

C12H13BrF3NO2 — CID 67238609

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-19-5-4-11(18)17-7-8-2-3-9(13)6-10(8)12(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyJTNXQJZLTWFDAY-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.12
Rot. Bonds5

About N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide

N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide (PubChem CID 67238609) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide
PubChem CID67238609
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-19-5-4-11(18)17-7-8-2-3-9(13)6-10(8)12(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyJTNXQJZLTWFDAY-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-methylpropanamide
CID 45875403
(R)-N-[1-(4-Bromo-phenyl)-ethyl]-2,2,2-trifluoro-acetamide
CID 20684326
N-[1-(3-bromophenyl)-3,3-difluoropropyl]acetamide
CID 176437795
N-[(4,5-dibromo-2-methylphenyl)methyl]butanamide
CID 134856584
N-[(5-bromo-2-methylphenyl)methyl]-2-ethoxyacetamide
CID 99826017
N-[1-(4-bromophenyl)ethyl]-2,2,3,3,3-pentafluoropropanamide
CID 108092653
N-(4-bromo-2-methylphenethyl)-2,2,2-trifluoroacetamide
CID 18414351
N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide
CID 54091203
N-[2-(3-bromo-2-ethylphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 57506025
(R)-N-(1-(4-bromophenyl)ethyl)-2,2,2-trifluoroacetamide
CID 57984669
(S)-N-(1-(4-bromophenyl)propyl)-2,2,2-trifluoroacetamide
CID 58109241
Tert-butyl (4-bromo-2-(trifluoromethyl)benzyl)carbamate
CID 58247921

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide (CID 67238609) is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide is COCCC(=O)NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide?
The InChIKey is JTNXQJZLTWFDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-19-5-4-11(18)17-7-8-2-3-9(13)6-10(8)12(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,17,18).
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide?
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide has a molecular weight of 340.14 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide is sourced from PubChem (CID 67238609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).