2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C21H19F4N3O2 — CID 23331693

IUPAC2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESCN(C)CCOC(=O)c1cc(F)ccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H19F4N3O2/c1-28(2)10-11-30-20(29)15-12-13(22)6-7-17(15)27-18-8-9-26-19-14(18)4-3-5-16(19)21(23,24)25/h3-9,12H,10-11H2,1-2H3,(H,26,27)
InChIKeyXAABQOXNZOODQY-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.85
Rot. Bonds6

About 2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 23331693) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID23331693
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC Name2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESCN(C)CCOC(=O)c1cc(F)ccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H19F4N3O2/c1-28(2)10-11-30-20(29)15-12-13(22)6-7-17(15)27-18-8-9-26-19-14(18)4-3-5-16(19)21(23,24)25/h3-9,12H,10-11H2,1-2H3,(H,26,27)
InChIKeyXAABQOXNZOODQY-UHFFFAOYSA-N
XLogP4.85
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate with MolForge

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Related Compounds

2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate
CID 23331684
butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 11315223
2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91693948
1-[2-[[8-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone
CID 43833315
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
CID 70546974
2-(dimethylamino)ethyl 2-(trifluoromethyl)benzoate
CID 91693936
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride
CID 70546379
sodium;hydride;2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 173418480
propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 625476
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 174805868
N-(2,4-dimethylphenyl)-8-(trifluoromethyl)quinolin-4-amine
CID 43833157
2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91698999

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 23331693) is 2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is CN(C)CCOC(=O)c1cc(F)ccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is XAABQOXNZOODQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c1-28(2)10-11-30-20(29)15-12-13(22)6-7-17(15)27-18-8-9-26-19-14(18)4-3-5-16(19)21(23,24)25/h3-9,12H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 421.39 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 23331693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).