ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate

C18H18F6N2O2 — CID 166443600

IUPACethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2cc(C(F)(F)F)ccc2c1NC(C)(C)C
InChIInChI=1S/C18H18F6N2O2/c1-5-28-15(27)12-13(26-16(2,3)4)10-7-6-9(17(19,20)21)8-11(10)25-14(12)18(22,23)24/h6-8H,5H2,1-4H3,(H,25,26)
InChIKeyLBXVRJZFYHOUPT-UHFFFAOYSA-N
MW408.34 g/mol
LogP5.66
Rot. Bonds3

About ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 166443600) has the molecular formula C18H18F6N2O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate
PubChem CID166443600
Molecular FormulaC18H18F6N2O2
Molecular Weight408.34 g/mol
Exact Mass408.13
IUPAC Nameethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2cc(C(F)(F)F)ccc2c1NC(C)(C)C
InChIInChI=1S/C18H18F6N2O2/c1-5-28-15(27)12-13(26-16(2,3)4)10-7-6-9(17(19,20)21)8-11(10)25-14(12)18(22,23)24/h6-8H,5H2,1-4H3,(H,25,26)
InChIKeyLBXVRJZFYHOUPT-UHFFFAOYSA-N
XLogP5.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate
CID 166442510
ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate
CID 162621200
dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate
CID 23477154
ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477194
ethyl 4-(2,5-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477181
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 10062508
ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate
CID 166442206
ethyl 6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134664341
ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 15992869
methyl 2-[4-methyl-7-(trifluoromethyl)quinolin-2-yl]acetate
CID 82575136
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate (CID 166443600) is ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nc2cc(C(F)(F)F)ccc2c1NC(C)(C)C.
What is the InChIKey of ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is LBXVRJZFYHOUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O2/c1-5-28-15(27)12-13(26-16(2,3)4)10-7-6-9(17(19,20)21)8-11(10)25-14(12)18(22,23)24/h6-8H,5H2,1-4H3,(H,25,26).
What are the key properties of ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 408.34 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(tert-butylamino)-2,7-bis(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 166443600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).