methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one

C21H25F6NO3 — CID 157217535

IUPACmethane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one
SMILESC.C.CC(=O)Cc1cc(F)cc(F)c1F.CON(C)C(=O)Cc1cc(F)cc(F)c1F
InChIInChI=1S/C10H10F3NO2.C9H7F3O.2CH4/c1-14(16-2)9(15)4-6-3-7(11)5-8(12)10(6)13;1-5(13)2-6-3-7(10)4-8(11)9(6)12;;/h3,5H,4H2,1-2H3;3-4H,2H2,1H3;2*1H4
InChIKeyASPCPHSMDKYRMM-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.17
Rot. Bonds5

About methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one

methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one (PubChem CID 157217535) has the molecular formula C21H25F6NO3 and a molecular weight of 453.42 g/mol. Its IUPAC name is methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one.

Molecular Properties

Compound Namemethane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one
PubChem CID157217535
Molecular FormulaC21H25F6NO3
Molecular Weight453.42 g/mol
Exact Mass453.17
IUPAC Namemethane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one
SMILESC.C.CC(=O)Cc1cc(F)cc(F)c1F.CON(C)C(=O)Cc1cc(F)cc(F)c1F
InChIInChI=1S/C10H10F3NO2.C9H7F3O.2CH4/c1-14(16-2)9(15)4-6-3-7(11)5-8(12)10(6)13;1-5(13)2-6-3-7(10)4-8(11)9(6)12;;/h3,5H,4H2,1-2H3;3-4H,2H2,1H3;2*1H4
InChIKeyASPCPHSMDKYRMM-UHFFFAOYSA-N
XLogP5.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-difluoro-2-methoxyphenyl)propan-2-one
CID 83880632
methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate
CID 62812084
2-(3,5-difluorophenoxy)-N-methoxy-N-methylacetamide
CID 91620381
2-(2,4-dichlorophenyl)-N-methoxy-N-methylacetamide
CID 18445352
1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one
CID 117115023
1-[2,3-difluoro-5-(1-fluoroethyl)phenyl]propan-2-one
CID 84681626
N,2,2-trimethyl-N-[(2,3,5-trifluorophenyl)methyl]propanamide
CID 121446878
1-(2,3,5,6-tetrafluorophenyl)propan-2-one
CID 117294401
2-(3-fluoro-4-trimethylsilyloxyphenyl)-N-methoxy-N-methylacetamide
CID 19043704
lithium;alumane;2-(4-fluorophenyl)acetaldehyde;2-(4-fluorophenyl)-N-methoxy-N-methylacetamide;hydride;methane
CID 158240272
2,2,3,3-tetrafluoro-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]butanamide
CID 131997492
1,2,5-trifluoro-3-(nitrosomethyl)benzene
CID 91173927

Frequently Asked Questions

What is the IUPAC name of methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one?
The IUPAC name of methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one (CID 157217535) is methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one.
What is the SMILES notation for methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one?
The canonical SMILES for methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one is C.C.CC(=O)Cc1cc(F)cc(F)c1F.CON(C)C(=O)Cc1cc(F)cc(F)c1F.
What is the InChIKey of methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one?
The InChIKey is ASPCPHSMDKYRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2.C9H7F3O.2CH4/c1-14(16-2)9(15)4-6-3-7(11)5-8(12)10(6)13;1-5(13)2-6-3-7(10)4-8(11)9(6)12;;/h3,5H,4H2,1-2H3;3-4H,2H2,1H3;2*1H4.
What are the key properties of methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one?
methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one has a molecular weight of 453.42 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one is sourced from PubChem (CID 157217535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).