1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate

C17H17F2NO2 — CID 91251599

IUPAC1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate
SMILESCC(OC(=O)c1ccc(-c2ccc(F)cc2F)cc1)N(C)C
InChIInChI=1S/C17H17F2NO2/c1-11(20(2)3)22-17(21)13-6-4-12(5-7-13)15-9-8-14(18)10-16(15)19/h4-11H,1-3H3
InChIKeyVGFLSWMEDXPIBU-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.70
Rot. Bonds4

About 1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate

1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate (PubChem CID 91251599) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is 1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate.

Molecular Properties

Compound Name1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate
PubChem CID91251599
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Name1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate
SMILESCC(OC(=O)c1ccc(-c2ccc(F)cc2F)cc1)N(C)C
InChIInChI=1S/C17H17F2NO2/c1-11(20(2)3)22-17(21)13-6-4-12(5-7-13)15-9-8-14(18)10-16(15)19/h4-11H,1-3H3
InChIKeyVGFLSWMEDXPIBU-UHFFFAOYSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Methyl 4-biphenylcarboxylate
CID 69757
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
4,4'-Dimethylenebis(methyl benzoate)
CID 590963
Diethyl-p-terphenyl-p,p''-carboxylate
CID 12383728
4-tert-Butylbenzoic anhydride
CID 14962255
4,4'-Dimethylenebis(ethyl benzoate)
CID 853458
methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
CID 72792767
3-(Dimethylamino)propyl benzoate
CID 2249229
Methyl 2'-fluoro-1,1'-biphenyl-4-carboxylate
CID 715052
Biphenyl-4-carboxylic acid 1-methyl-piperidin-4-yl ester
CID 13640218

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate?
The IUPAC name of 1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate (CID 91251599) is 1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate.
What is the SMILES notation for 1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate?
The canonical SMILES for 1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate is CC(OC(=O)c1ccc(-c2ccc(F)cc2F)cc1)N(C)C.
What is the InChIKey of 1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate?
The InChIKey is VGFLSWMEDXPIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-11(20(2)3)22-17(21)13-6-4-12(5-7-13)15-9-8-14(18)10-16(15)19/h4-11H,1-3H3.
What are the key properties of 1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate?
1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate has a molecular weight of 305.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethyl 4-(2,4-difluorophenyl)benzoate is sourced from PubChem (CID 91251599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).