ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate

C16H24FNO2 — CID 106490548

IUPACethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate
SMILESCCOC(=O)C(CN)(CC(C)CC)c1ccccc1F
InChIInChI=1S/C16H24FNO2/c1-4-12(3)10-16(11-18,15(19)20-5-2)13-8-6-7-9-14(13)17/h6-9,12H,4-5,10-11,18H2,1-3H3
InChIKeyZBRIQEJKRXFQQL-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.02
Rot. Bonds7

About ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate

ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate (PubChem CID 106490548) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate
PubChem CID106490548
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Nameethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate
SMILESCCOC(=O)C(CN)(CC(C)CC)c1ccccc1F
InChIInChI=1S/C16H24FNO2/c1-4-12(3)10-16(11-18,15(19)20-5-2)13-8-6-7-9-14(13)17/h6-9,12H,4-5,10-11,18H2,1-3H3
InChIKeyZBRIQEJKRXFQQL-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 30131
4-Fluoromethylphenidate
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CID 32329
Ethyl (1R,2S)-2-(dimethylamino)-1-phenyl-3-cyclohexene-1-carboxylate
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Ethyl (1R,2R)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate hydrochloride
CID 216867
3-Cyclohexene-1-carboxylic acid, 2-(methylamino)-1-phenyl-, ethyl ester, trans-(+)-
CID 216866
Nortilidine
CID 162321
Ethyl cis-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
CID 44150542
Bis(2-methylpropyl) 2-amino-3-phenylbutanedioate;hydrochloride
CID 6603218
2-Cyclohexyl-2-phenyl-propionic acid 3-dimethylamino-propyl ester
CID 15157137
methyl (2S)-2-(4-fluorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45259427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate (CID 106490548) is ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate is CCOC(=O)C(CN)(CC(C)CC)c1ccccc1F.
What is the InChIKey of ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate?
The InChIKey is ZBRIQEJKRXFQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-4-12(3)10-16(11-18,15(19)20-5-2)13-8-6-7-9-14(13)17/h6-9,12H,4-5,10-11,18H2,1-3H3.
What are the key properties of ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate?
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate has a molecular weight of 281.37 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate is sourced from PubChem (CID 106490548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).