N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide

C13H16BrF2NO2 — CID 103212518

IUPACN-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NCc1cccc(CBr)c1
InChIInChI=1S/C13H16BrF2NO2/c14-7-10-2-1-3-11(6-10)8-17-13(18)4-5-19-9-12(15)16/h1-3,6,12H,4-5,7-9H2,(H,17,18)
InChIKeyWVOBRLSKHROWDM-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.87
Rot. Bonds8

About N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide

N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103212518) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
PubChem CID103212518
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NCc1cccc(CBr)c1
InChIInChI=1S/C13H16BrF2NO2/c14-7-10-2-1-3-11(6-10)8-17-13(18)4-5-19-9-12(15)16/h1-3,6,12H,4-5,7-9H2,(H,17,18)
InChIKeyWVOBRLSKHROWDM-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.87
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-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103212385
3-(2,2-difluoroethoxy)-N-[3-[(propan-2-ylamino)methyl]phenyl]propanamide
CID 106910760
N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide
CID 114313198
2-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107216595
N-[2-(3-aminophenoxy)ethyl]-3-(2,2-difluoroethoxy)propanamide
CID 103205623
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103209963
N-[(4-bromo-1,2-thiazol-5-yl)methyl]-3-(2,2-difluoroethoxy)propanamide
CID 136561590
3-(2,2-difluoroethoxy)-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide
CID 103206937
4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one
CID 103147085
N-(2-chloroprop-2-enyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208987
N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide (CID 103212518) is N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide is O=C(CCOCC(F)F)NCc1cccc(CBr)c1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is WVOBRLSKHROWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c14-7-10-2-1-3-11(6-10)8-17-13(18)4-5-19-9-12(15)16/h1-3,6,12H,4-5,7-9H2,(H,17,18).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 336.18 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103212518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).