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

C13H16ClF2NO2 — CID 103212385

IUPACN-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NCc1cccc(CCl)c1
InChIInChI=1S/C13H16ClF2NO2/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)
InChIKeyALUJUWCFKIDKSV-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.71
Rot. Bonds8

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

N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103212385) has the molecular formula C13H16ClF2NO2 and a molecular weight of 291.73 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
PubChem CID103212385
Molecular FormulaC13H16ClF2NO2
Molecular Weight291.73 g/mol
Exact Mass291.08
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)NCc1cccc(CCl)c1
InChIInChI=1S/C13H16ClF2NO2/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)
InChIKeyALUJUWCFKIDKSV-UHFFFAOYSA-N
XLogP2.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.71
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-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103212518
N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide
CID 114302259
3-(2,2-difluoroethoxy)-N-[3-[(propan-2-ylamino)methyl]phenyl]propanamide
CID 106910760
N-[[3-(chloromethyl)phenyl]methyl]octanamide
CID 114302418
N-(5-chloropentyl)-3-(2,2-difluoroethoxy)propanamide
CID 107320973
N-(2-chloroprop-2-enyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208987
N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide
CID 114302321
3-methoxy-N-[(3-methylphenyl)methyl]propanamide
CID 71248457
N-[2-(3-aminophenoxy)ethyl]-3-(2,2-difluoroethoxy)propanamide
CID 103205623
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103209963
3-(2,2-difluoroethoxy)-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide
CID 103206937
4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide
CID 107216596

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide (CID 103212385) is N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide is O=C(CCOCC(F)F)NCc1cccc(CCl)c1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is ALUJUWCFKIDKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2/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-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 291.73 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103212385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).