5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one

C12H16F2N2O2 — CID 103788075

IUPAC5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1ccc2c([nH]1)CCCC2NCC(O)C(F)F
InChIInChI=1S/C12H16F2N2O2/c13-12(14)10(17)6-15-8-2-1-3-9-7(8)4-5-11(18)16-9/h4-5,8,10,12,15,17H,1-3,6H2,(H,16,18)
InChIKeyYYPOHKHKGCGPLV-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.97
Rot. Bonds4

About 5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one

5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (PubChem CID 103788075) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
PubChem CID103788075
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1ccc2c([nH]1)CCCC2NCC(O)C(F)F
InChIInChI=1S/C12H16F2N2O2/c13-12(14)10(17)6-15-8-2-1-3-9-7(8)4-5-11(18)16-9/h4-5,8,10,12,15,17H,1-3,6H2,(H,16,18)
InChIKeyYYPOHKHKGCGPLV-UHFFFAOYSA-N
XLogP0.97
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The IUPAC name of 5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (CID 103788075) is 5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The canonical SMILES for 5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one is O=c1ccc2c([nH]1)CCCC2NCC(O)C(F)F.
What is the InChIKey of 5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The InChIKey is YYPOHKHKGCGPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c13-12(14)10(17)6-15-8-2-1-3-9-7(8)4-5-11(18)16-9/h4-5,8,10,12,15,17H,1-3,6H2,(H,16,18).
What are the key properties of 5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one has a molecular weight of 258.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydro-1H-quinolin-2-one is sourced from PubChem (CID 103788075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).