N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide

C12H13BrF3NO2 — CID 103212488

IUPACN-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)Nc1ccc(CBr)cc1
InChIInChI=1S/C12H13BrF3NO2/c13-7-9-1-3-10(4-2-9)17-11(18)5-6-19-8-12(14,15)16/h1-4H,5-8H2,(H,17,18)
InChIKeyNGQJKFDQMVVIFY-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.49
Rot. Bonds6

About N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103212488) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103212488
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC NameN-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)Nc1ccc(CBr)cc1
InChIInChI=1S/C12H13BrF3NO2/c13-7-9-1-3-10(4-2-9)17-11(18)5-6-19-8-12(14,15)16/h1-4H,5-8H2,(H,17,18)
InChIKeyNGQJKFDQMVVIFY-UHFFFAOYSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 16792149
N-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005070
N-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 43540442
2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid
CID 65346637
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103806990
N-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]phenyl]acetamide
CID 103206455
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]pyridine-2-carboxylic acid
CID 63650013
N-[3-(1-hydroxyethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103209213
N-[4-methyl-3-(methylsulfamoyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005218
N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 55881355
3-bromo-N-[4-[[4-(3-bromopropanoylamino)phenyl]methyl]phenyl]propanamide
CID 139955588
N-(3-bromo-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103725412

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 103212488) is N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)Nc1ccc(CBr)cc1.
What is the InChIKey of N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is NGQJKFDQMVVIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c13-7-9-1-3-10(4-2-9)17-11(18)5-6-19-8-12(14,15)16/h1-4H,5-8H2,(H,17,18).
What are the key properties of N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 340.14 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103212488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).