methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate

C24H30F2N2O5 — CID 159125466

IUPACmethyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(CN(C)C)c1.COC(=O)c1cc(CN(C)C)cc(C(F)F)c1
InChIInChI=1S/C12H15F2NO2.C12H15NO3/c1-15(2)7-8-4-9(11(13)14)6-10(5-8)12(16)17-3;1-13(2)7-9-4-10(8-14)6-11(5-9)12(15)16-3/h4-6,11H,7H2,1-3H3;4-6,8H,7H2,1-3H3
InChIKeyKGFHSHZTIRVVIG-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.82
Rot. Bonds8

About methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate

methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate (PubChem CID 159125466) has the molecular formula C24H30F2N2O5 and a molecular weight of 464.51 g/mol. Its IUPAC name is methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate
PubChem CID159125466
Molecular FormulaC24H30F2N2O5
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Namemethyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(CN(C)C)c1.COC(=O)c1cc(CN(C)C)cc(C(F)F)c1
InChIInChI=1S/C12H15F2NO2.C12H15NO3/c1-15(2)7-8-4-9(11(13)14)6-10(5-8)12(16)17-3;1-13(2)7-9-4-10(8-14)6-11(5-9)12(15)16-3/h4-6,11H,7H2,1-3H3;4-6,8H,7H2,1-3H3
InChIKeyKGFHSHZTIRVVIG-UHFFFAOYSA-N
XLogP3.82
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethyl)-5-[(dimethylamino)methyl]benzaldehyde
CID 88905482
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 3-formyl-5-methylbenzoate
CID 58369548
methyl 3-azido-5-formylbenzoate
CID 151860200
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
CID 158449312
methyl 3-ethenyl-5-ethylbenzoate
CID 118269406
3-(dimethylamino)propyl 3,5-diformylbenzoate
CID 170790573
methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
CID 158368038
methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate
CID 134646853
methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate
CID 145404652
methyl 3-formyl-5-phenylbenzoate
CID 88561174
methyl 3-(difluoromethyl)-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate
CID 59570127

Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate?
The IUPAC name of methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate (CID 159125466) is methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate.
What is the SMILES notation for methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate?
The canonical SMILES for methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate is COC(=O)c1cc(C=O)cc(CN(C)C)c1.COC(=O)c1cc(CN(C)C)cc(C(F)F)c1.
What is the InChIKey of methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate?
The InChIKey is KGFHSHZTIRVVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2.C12H15NO3/c1-15(2)7-8-4-9(11(13)14)6-10(5-8)12(16)17-3;1-13(2)7-9-4-10(8-14)6-11(5-9)12(15)16-3/h4-6,11H,7H2,1-3H3;4-6,8H,7H2,1-3H3.
What are the key properties of methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate?
methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate has a molecular weight of 464.51 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethyl)-5-[(dimethylamino)methyl]benzoate;methyl 3-[(dimethylamino)methyl]-5-formylbenzoate is sourced from PubChem (CID 159125466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).