6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one

C16H14F6N2O2 — CID 122197407

IUPAC6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC(=O)C(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C16H14F6N2O2/c1-8(9(2)25)24(7-15(17,18)19)10-3-4-13-11(5-10)12(16(20,21)22)6-14(26)23-13/h3-6,8H,7H2,1-2H3,(H,23,26)
InChIKeyRRJOVWZDHOLHCI-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.89
Rot. Bonds4

About 6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one

6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 122197407) has the molecular formula C16H14F6N2O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID122197407
Molecular FormulaC16H14F6N2O2
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC Name6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC(=O)C(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C16H14F6N2O2/c1-8(9(2)25)24(7-15(17,18)19)10-3-4-13-11(5-10)12(16(20,21)22)6-14(26)23-13/h3-6,8H,7H2,1-2H3,(H,23,26)
InChIKeyRRJOVWZDHOLHCI-UHFFFAOYSA-N
XLogP3.89
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 122197407) is 6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one is CC(=O)C(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of 6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is RRJOVWZDHOLHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2O2/c1-8(9(2)25)24(7-15(17,18)19)10-3-4-13-11(5-10)12(16(20,21)22)6-14(26)23-13/h3-6,8H,7H2,1-2H3,(H,23,26).
What are the key properties of 6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 380.29 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-oxobutan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 122197407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).