ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate

C12H16FNO2 — CID 135057600

IUPACethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)ccc1CN(C)C
InChIInChI=1S/C12H16FNO2/c1-4-16-12(15)11-7-10(13)6-5-9(11)8-14(2)3/h5-7H,4,8H2,1-3H3
InChIKeyJZRHGBJAGBFFTP-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.06
Rot. Bonds4

About ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate

ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate (PubChem CID 135057600) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate
PubChem CID135057600
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Nameethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)ccc1CN(C)C
InChIInChI=1S/C12H16FNO2/c1-4-16-12(15)11-7-10(13)6-5-9(11)8-14(2)3/h5-7H,4,8H2,1-3H3
InChIKeyJZRHGBJAGBFFTP-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
Ethanaminium, N,N,N-trimethyl-2-((2-methylbenzoyl)oxy)-, iodide (1:1)
CID 193633
1-Methylpiperidin-4-yl 3-fluorobenzoate
CID 714836
1-Methylpiperidin-4-YL 2-methylbenzoate hydrochloride
CID 12437873
Phthalamic acid, N,N-dimethyl-, methyl ester
CID 213517
2-[Benzyl(methyl)amino]ethyl 2-methylbenzoate hydrochloride
CID 2930086
2-[Benzyl(methyl)amino]-1-methylethyl 3-fluorobenzoate hydrochloride
CID 15945289
Methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride
CID 45265138
3-(Dimethylamino)propyl benzoate
CID 2249229
2-Propynyl 2-[(diethylamino)carbonyl]benzoate
CID 534121
3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one
CID 3591959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate?
The IUPAC name of ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate (CID 135057600) is ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate.
What is the SMILES notation for ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate?
The canonical SMILES for ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate is CCOC(=O)c1cc(F)ccc1CN(C)C.
What is the InChIKey of ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate?
The InChIKey is JZRHGBJAGBFFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-4-16-12(15)11-7-10(13)6-5-9(11)8-14(2)3/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate?
ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate has a molecular weight of 225.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(dimethylamino)methyl]-5-fluorobenzoate is sourced from PubChem (CID 135057600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).