ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate

C20H18F3NO2 — CID 102220943

IUPACethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2C=C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H18F3NO2/c1-3-26-19(25)24-17(14-6-4-13(2)5-7-14)10-8-15-12-16(20(21,22)23)9-11-18(15)24/h4-12,17H,3H2,1-2H3/t17-/m1/s1
InChIKeyBCGOPBBXUXJOEW-QGZVFWFLSA-N
MW361.36 g/mol
LogP5.74
Rot. Bonds2

About ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate

ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate (PubChem CID 102220943) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
PubChem CID102220943
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Nameethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2C=C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H18F3NO2/c1-3-26-19(25)24-17(14-6-4-13(2)5-7-14)10-8-15-12-16(20(21,22)23)9-11-18(15)24/h4-12,17H,3H2,1-2H3/t17-/m1/s1
InChIKeyBCGOPBBXUXJOEW-QGZVFWFLSA-N
XLogP5.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CP-532623
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ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9851652
ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10031215
Ethyl N-phenyl-N-(phenylmethyl)carbamate
CID 222541
Ethyl 3-cyanobenzo[f]quinoline-4(3h)-carboxylate
CID 267438
US9828339, Example 47
CID 117852045
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CID 56844
CP 524515, >=98% (Hplc)
CID 10211106
propyl 3-cyano-3H-benzo[f]quinoline-4-carboxylate
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butyl 3-cyano-3H-benzo[f]quinoline-4-carboxylate
CID 466860

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate (CID 102220943) is ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2C=C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The InChIKey is BCGOPBBXUXJOEW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-3-26-19(25)24-17(14-6-4-13(2)5-7-14)10-8-15-12-16(20(21,22)23)9-11-18(15)24/h4-12,17H,3H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate is sourced from PubChem (CID 102220943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).