ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate

C14H20BrFN2O2 — CID 61002636

IUPACethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate
SMILESCCOC(=O)C(NCCN(C)C)c1ccc(Br)cc1F
InChIInChI=1S/C14H20BrFN2O2/c1-4-20-14(19)13(17-7-8-18(2)3)11-6-5-10(15)9-12(11)16/h5-6,9,13,17H,4,7-8H2,1-3H3
InChIKeySPBADXUYDCEWIT-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.34
Rot. Bonds7

About ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate

ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate (PubChem CID 61002636) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate
PubChem CID61002636
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Nameethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate
SMILESCCOC(=O)C(NCCN(C)C)c1ccc(Br)cc1F
InChIInChI=1S/C14H20BrFN2O2/c1-4-20-14(19)13(17-7-8-18(2)3)11-6-5-10(15)9-12(11)16/h5-6,9,13,17H,4,7-8H2,1-3H3
InChIKeySPBADXUYDCEWIT-UHFFFAOYSA-N
XLogP2.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl (2R)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
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tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
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2-(Diethylamino)ethyl-[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azanium chloride
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Ethyl (dibutylamino)(phenyl)acetate--hydrogen chloride (1/1)
CID 51837
Methyl 2-(4-bromophenyl)-2-((tert-butoxycarbonyl)amino)acetate
CID 45026986
Glycine, N-(2-(diethylamino)ethyl)-2-phenyl-, isopentyl ester, hydrochloride
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Ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate?
The IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate (CID 61002636) is ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate is CCOC(=O)C(NCCN(C)C)c1ccc(Br)cc1F.
What is the InChIKey of ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate?
The InChIKey is SPBADXUYDCEWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-4-20-14(19)13(17-7-8-18(2)3)11-6-5-10(15)9-12(11)16/h5-6,9,13,17H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate?
ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate has a molecular weight of 347.23 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate is sourced from PubChem (CID 61002636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).