3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one

C14H13F3N2O — CID 116593146

IUPAC3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one
SMILESCC(N)(C(=O)Cc1ccc2ccccc2n1)C(F)(F)F
InChIInChI=1S/C14H13F3N2O/c1-13(18,14(15,16)17)12(20)8-10-7-6-9-4-2-3-5-11(9)19-10/h2-7H,8,18H2,1H3
InChIKeyBENCUJOCERWNGL-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.63
Rot. Bonds3

About 3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one

3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one (PubChem CID 116593146) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one
PubChem CID116593146
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one
SMILESCC(N)(C(=O)Cc1ccc2ccccc2n1)C(F)(F)F
InChIInChI=1S/C14H13F3N2O/c1-13(18,14(15,16)17)12(20)8-10-7-6-9-4-2-3-5-11(9)19-10/h2-7H,8,18H2,1H3
InChIKeyBENCUJOCERWNGL-UHFFFAOYSA-N
XLogP2.63
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-1,1-difluoro-3-quinolin-2-ylpropan-2-one
CID 112574928
3-amino-3-cyclopropyl-1-quinolin-2-ylbutan-2-one
CID 116558652
3,3-dimethyl-1-quinolin-2-ylpentan-2-one
CID 55103254
3,3,4,4-tetrafluoro-1-quinolin-2-ylbutan-2-one
CID 114032456
5-amino-5-methyl-1-quinolin-2-ylhexan-2-one
CID 116571510
2-quinolin-2-ylacetic acid;hydrate
CID 141421012
1-quinolin-2-ylpentan-2-one
CID 28935199
4-amino-3-methyl-1-quinolin-2-ylbutan-2-one
CID 116564666
1,2-di(quinolin-2-yl)ethanone
CID 24973307
3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide
CID 110734097
1-quinolin-2-ylbut-3-en-2-one
CID 103453640
N-(2-aminoethyl)-2-quinolin-2-ylacetamide
CID 110464134

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one?
The IUPAC name of 3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one (CID 116593146) is 3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one?
The canonical SMILES for 3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one is CC(N)(C(=O)Cc1ccc2ccccc2n1)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one?
The InChIKey is BENCUJOCERWNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-13(18,14(15,16)17)12(20)8-10-7-6-9-4-2-3-5-11(9)19-10/h2-7H,8,18H2,1H3.
What are the key properties of 3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one?
3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one has a molecular weight of 282.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one is sourced from PubChem (CID 116593146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).