2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate

C14H17F4NO2 — CID 91698999

IUPAC2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate
SMILESCCN(CC)CCOC(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C14H17F4NO2/c1-3-19(4-2)7-8-21-13(20)11-9-10(15)5-6-12(11)14(16,17)18/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyXBPNUBHOYZALKB-UHFFFAOYSA-N
MW307.29 g/mol
LogP3.34
Rot. Bonds6

About 2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate

2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 91698999) has the molecular formula C14H17F4NO2 and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate
PubChem CID91698999
Molecular FormulaC14H17F4NO2
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Name2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate
SMILESCCN(CC)CCOC(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C14H17F4NO2/c1-3-19(4-2)7-8-21-13(20)11-9-10(15)5-6-12(11)14(16,17)18/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyXBPNUBHOYZALKB-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91693948
2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730592
2-(dimethylamino)ethyl 2-(trifluoromethyl)benzoate
CID 91693936
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730921
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
propyl 2,5-difluorobenzoate
CID 43416946
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
CID 138319577

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of 2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate (CID 91698999) is 2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate is CCN(CC)CCOC(=O)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is XBPNUBHOYZALKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO2/c1-3-19(4-2)7-8-21-13(20)11-9-10(15)5-6-12(11)14(16,17)18/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate?
2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 307.29 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91698999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).