5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one

C13H17F3N2O — CID 81343566

IUPAC5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1ccc2c([nH]1)CCCC2NCCCC(F)(F)F
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)7-2-8-17-10-3-1-4-11-9(10)5-6-12(19)18-11/h5-6,10,17H,1-4,7-8H2,(H,18,19)
InChIKeyRCQGCAVBDFIXMV-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.68
Rot. Bonds4

About 5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one

5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one (PubChem CID 81343566) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one
PubChem CID81343566
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1ccc2c([nH]1)CCCC2NCCCC(F)(F)F
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)7-2-8-17-10-3-1-4-11-9(10)5-6-12(19)18-11/h5-6,10,17H,1-4,7-8H2,(H,18,19)
InChIKeyRCQGCAVBDFIXMV-UHFFFAOYSA-N
XLogP2.68
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The IUPAC name of 5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one (CID 81343566) is 5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one.
What is the SMILES notation for 5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The canonical SMILES for 5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one is O=c1ccc2c([nH]1)CCCC2NCCCC(F)(F)F.
What is the InChIKey of 5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The InChIKey is RCQGCAVBDFIXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-13(15,16)7-2-8-17-10-3-1-4-11-9(10)5-6-12(19)18-11/h5-6,10,17H,1-4,7-8H2,(H,18,19).
What are the key properties of 5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one?
5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one has a molecular weight of 274.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one is sourced from PubChem (CID 81343566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).