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

C18H20F6N2O — CID 23648052

IUPAC6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC(C)(C)CCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C18H20F6N2O/c1-16(2,3)6-7-26(10-17(19,20)21)11-4-5-14-12(8-11)13(18(22,23)24)9-15(27)25-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,25,27)
InChIKeyHXTATRHJVMMNPI-UHFFFAOYSA-N
MW394.36 g/mol
LogP5.35
Rot. Bonds4

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

6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 23648052) has the molecular formula C18H20F6N2O and a molecular weight of 394.36 g/mol. Its IUPAC name is 6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID23648052
Molecular FormulaC18H20F6N2O
Molecular Weight394.36 g/mol
Exact Mass394.15
IUPAC Name6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC(C)(C)CCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C18H20F6N2O/c1-16(2,3)6-7-26(10-17(19,20)21)11-4-5-14-12(8-11)13(18(22,23)24)9-15(27)25-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,25,27)
InChIKeyHXTATRHJVMMNPI-UHFFFAOYSA-N
XLogP5.35
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.36
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 23648052) is 6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one is CC(C)(C)CCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of 6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is HXTATRHJVMMNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N2O/c1-16(2,3)6-7-26(10-17(19,20)21)11-4-5-14-12(8-11)13(18(22,23)24)9-15(27)25-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,25,27).
What are the key properties of 6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 394.36 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-dimethylbutyl(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 23648052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).