N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide

C14H18BrF2NO2 — CID 103212494

IUPACN-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NC(CBr)Cc1ccccc1
InChIInChI=1S/C14H18BrF2NO2/c15-9-12(8-11-4-2-1-3-5-11)18-14(19)6-7-20-10-13(16)17/h1-5,12-13H,6-10H2,(H,18,19)
InChIKeyBQAVMVATJLSQHD-UHFFFAOYSA-N
MW350.20 g/mol
LogP2.78
Rot. Bonds9

About N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide

N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103212494) has the molecular formula C14H18BrF2NO2 and a molecular weight of 350.20 g/mol. Its IUPAC name is N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103212494
Molecular FormulaC14H18BrF2NO2
Molecular Weight350.20 g/mol
Exact Mass349.05
IUPAC NameN-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NC(CBr)Cc1ccccc1
InChIInChI=1S/C14H18BrF2NO2/c15-9-12(8-11-4-2-1-3-5-11)18-14(19)6-7-20-10-13(16)17/h1-5,12-13H,6-10H2,(H,18,19)
InChIKeyBQAVMVATJLSQHD-UHFFFAOYSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide (CID 103212494) is N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide is O=C(CCOCC(F)F)NC(CBr)Cc1ccccc1.
What is the InChIKey of N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is BQAVMVATJLSQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO2/c15-9-12(8-11-4-2-1-3-5-11)18-14(19)6-7-20-10-13(16)17/h1-5,12-13H,6-10H2,(H,18,19).
What are the key properties of N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 350.20 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-phenylpropan-2-yl)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103212494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).