2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone

C21H22F3NO2 — CID 1378073

IUPAC2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
SMILESCOc1ccc([C@]2(C)CC(C)(C)N(C(=O)C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C21H22F3NO2/c1-19(2)13-20(3,14-9-11-15(27-4)12-10-14)16-7-5-6-8-17(16)25(19)18(26)21(22,23)24/h5-12H,13H2,1-4H3/t20-/m0/s1
InChIKeyMWCXRAKGPSLVSR-FQEVSTJZSA-N
MW377.41 g/mol
LogP5.08
Rot. Bonds2

About 2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone

2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone (PubChem CID 1378073) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
PubChem CID1378073
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
SMILESCOc1ccc([C@]2(C)CC(C)(C)N(C(=O)C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C21H22F3NO2/c1-19(2)13-20(3,14-9-11-15(27-4)12-10-14)16-7-5-6-8-17(16)25(19)18(26)21(22,23)24/h5-12H,13H2,1-4H3/t20-/m0/s1
InChIKeyMWCXRAKGPSLVSR-FQEVSTJZSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone (CID 1378073) is 2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone is COc1ccc([C@]2(C)CC(C)(C)N(C(=O)C(F)(F)F)c3ccccc32)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
The InChIKey is MWCXRAKGPSLVSR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-19(2)13-20(3,14-9-11-15(27-4)12-10-14)16-7-5-6-8-17(16)25(19)18(26)21(22,23)24/h5-12H,13H2,1-4H3/t20-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone has a molecular weight of 377.41 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone is sourced from PubChem (CID 1378073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).