2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone

C16H12F6N2O2 — CID 23243558

IUPAC2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone
SMILESCC(C)Nc1c(C(=O)C(F)(F)F)cc(C(=O)C(F)(F)F)c2cccnc12
InChIInChI=1S/C16H12F6N2O2/c1-7(2)24-12-10(14(26)16(20,21)22)6-9(13(25)15(17,18)19)8-4-3-5-23-11(8)12/h3-7,24H,1-2H3
InChIKeyOVAKTXKWOWWEFI-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.55
Rot. Bonds4

About 2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone

2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone (PubChem CID 23243558) has the molecular formula C16H12F6N2O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone
PubChem CID23243558
Molecular FormulaC16H12F6N2O2
Molecular Weight378.27 g/mol
Exact Mass378.08
IUPAC Name2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone
SMILESCC(C)Nc1c(C(=O)C(F)(F)F)cc(C(=O)C(F)(F)F)c2cccnc12
InChIInChI=1S/C16H12F6N2O2/c1-7(2)24-12-10(14(26)16(20,21)22)6-9(13(25)15(17,18)19)8-4-3-5-23-11(8)12/h3-7,24H,1-2H3
InChIKeyOVAKTXKWOWWEFI-UHFFFAOYSA-N
XLogP4.55
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone (CID 23243558) is 2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone is CC(C)Nc1c(C(=O)C(F)(F)F)cc(C(=O)C(F)(F)F)c2cccnc12.
What is the InChIKey of 2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone?
The InChIKey is OVAKTXKWOWWEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O2/c1-7(2)24-12-10(14(26)16(20,21)22)6-9(13(25)15(17,18)19)8-4-3-5-23-11(8)12/h3-7,24H,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone?
2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone has a molecular weight of 378.27 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone is sourced from PubChem (CID 23243558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).