6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one

C13H9BrF6N2O — CID 23648063

IUPAC6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one
SMILESO=c1cc(Br)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C13H9BrF6N2O/c14-9-4-11(23)21-10-2-1-7(3-8(9)10)22(5-12(15,16)17)6-13(18,19)20/h1-4H,5-6H2,(H,21,23)
InChIKeyOVFZJKAKVGZHJD-UHFFFAOYSA-N
MW403.12 g/mol
LogP4.22
Rot. Bonds3

About 6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one

6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one (PubChem CID 23648063) has the molecular formula C13H9BrF6N2O and a molecular weight of 403.12 g/mol. Its IUPAC name is 6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one
PubChem CID23648063
Molecular FormulaC13H9BrF6N2O
Molecular Weight403.12 g/mol
Exact Mass401.98
IUPAC Name6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one
SMILESO=c1cc(Br)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C13H9BrF6N2O/c14-9-4-11(23)21-10-2-1-7(3-8(9)10)22(5-12(15,16)17)6-13(18,19)20/h1-4H,5-6H2,(H,21,23)
InChIKeyOVFZJKAKVGZHJD-UHFFFAOYSA-N
XLogP4.22
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.12
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one?
The IUPAC name of 6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one (CID 23648063) is 6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one.
What is the SMILES notation for 6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one?
The canonical SMILES for 6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one is O=c1cc(Br)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1.
What is the InChIKey of 6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one?
The InChIKey is OVFZJKAKVGZHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF6N2O/c14-9-4-11(23)21-10-2-1-7(3-8(9)10)22(5-12(15,16)17)6-13(18,19)20/h1-4H,5-6H2,(H,21,23).
What are the key properties of 6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one?
6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one has a molecular weight of 403.12 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1H-quinolin-2-one is sourced from PubChem (CID 23648063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).