N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide

C13H16BrF2NO2 — CID 103208561

IUPACN-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide
SMILESCC(NC(=O)CCOCC(F)F)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrF2NO2/c1-9(10-2-4-11(14)5-3-10)17-13(18)6-7-19-8-12(15)16/h2-5,9,12H,6-8H2,1H3,(H,17,18)
InChIKeyVQSCPTQMHNBEJP-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.30
Rot. Bonds7

About N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide

N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208561) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208561
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC NameN-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide
SMILESCC(NC(=O)CCOCC(F)F)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrF2NO2/c1-9(10-2-4-11(14)5-3-10)17-13(18)6-7-19-8-12(15)16/h2-5,9,12H,6-8H2,1H3,(H,17,18)
InChIKeyVQSCPTQMHNBEJP-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide (CID 103208561) is N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide is CC(NC(=O)CCOCC(F)F)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is VQSCPTQMHNBEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c1-9(10-2-4-11(14)5-3-10)17-13(18)6-7-19-8-12(15)16/h2-5,9,12H,6-8H2,1H3,(H,17,18).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide?
N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 336.18 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103208561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).