2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate

C12H13F4NO2 — CID 91693948

IUPAC2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCN(C)CCOC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H13F4NO2/c1-17(2)5-6-19-11(18)9-4-3-8(13)7-10(9)12(14,15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyOIHAOSSEYPAAGW-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.56
Rot. Bonds4

About 2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate

2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 91693948) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
PubChem CID91693948
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Name2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCN(C)CCOC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H13F4NO2/c1-17(2)5-6-19-11(18)9-4-3-8(13)7-10(9)12(14,15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyOIHAOSSEYPAAGW-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dimethylamino)ethyl 2-(trifluoromethyl)benzoate
CID 91693936
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91698999
3-(ethylcarbamoylamino)propyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 86800763
2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 23331693
(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730898
2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate
CID 68797498
tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
CID 174629693
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
2-(dimethylamino)ethyl 5-amino-2-fluorobenzoate
CID 61314304
2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 117115583
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride
CID 171512788

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate (CID 91693948) is 2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate is CN(C)CCOC(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is OIHAOSSEYPAAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-17(2)5-6-19-11(18)9-4-3-8(13)7-10(9)12(14,15)16/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate?
2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 279.23 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91693948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).