ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate

C13H16F3NO2 — CID 135057602

IUPACethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1CN(C)C
InChIInChI=1S/C13H16F3NO2/c1-4-19-12(18)11-7-10(13(14,15)16)6-5-9(11)8-17(2)3/h5-7H,4,8H2,1-3H3
InChIKeyGPJZUTNFFSIOLR-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.94
Rot. Bonds4

About ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate

ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate (PubChem CID 135057602) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate
PubChem CID135057602
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Nameethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1CN(C)C
InChIInChI=1S/C13H16F3NO2/c1-4-19-12(18)11-7-10(13(14,15)16)6-5-9(11)8-17(2)3/h5-7H,4,8H2,1-3H3
InChIKeyGPJZUTNFFSIOLR-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 213517
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CID 12403536
Prl-8-53
CID 70700868
Ethyl 1-[4-(methoxycarbonyl)benzyl]-4-piperidinecarboxylate
CID 782348
(1-Methylpiperidin-4-yl) 2-(trifluoromethyl)benzoate
CID 44284837
Benzoic acid, p-(diethylaminomethyl)-, 3-(dibutylamino)propyl ester
CID 54187
Methyl 4-(aminomethyl)-3-methylbenzoate hydrochloride
CID 66868495
4-((3-Trifluoromethyl)-3H-diazirin-3-yl)benzoylcholine
CID 90716102
(1-Methylpiperidin-4-yl) 2,5-dimethylbenzoate
CID 12437878
8-(Diethylamino)octyl 3,4,5-trimethylbenzoate
CID 44350505
Methyl 2-fluoro-6-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]benzoate
CID 46230306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate (CID 135057602) is ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C(F)(F)F)ccc1CN(C)C.
What is the InChIKey of ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate?
The InChIKey is GPJZUTNFFSIOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-4-19-12(18)11-7-10(13(14,15)16)6-5-9(11)8-17(2)3/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate?
ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate has a molecular weight of 275.27 g/mol, XLogP of 2.94, 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-(trifluoromethyl)benzoate is sourced from PubChem (CID 135057602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).