3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one

C12H11F2NO — CID 116606719

IUPAC3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2NO/c1-2-3-11(15)12(16)7-8-4-5-9(13)10(14)6-8/h1,4-6,11H,3,7,15H2
InChIKeyYWCJKUSNOCXNJZ-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.43
Rot. Bonds4

About 3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one

3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one (PubChem CID 116606719) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one.

Molecular Properties

Compound Name3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one
PubChem CID116606719
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2NO/c1-2-3-11(15)12(16)7-8-4-5-9(13)10(14)6-8/h1,4-6,11H,3,7,15H2
InChIKeyYWCJKUSNOCXNJZ-UHFFFAOYSA-N
XLogP1.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one
CID 116606481
3-amino-1-(3-fluorophenyl)hex-5-yn-2-one
CID 116606473
3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one
CID 116606718
1-(3,4-difluorophenyl)pent-4-yn-2-ol
CID 115839997
1-(3,4-difluorophenyl)but-3-yn-2-amine
CID 104995733
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one
CID 107890466
3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one
CID 103042497
3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
CID 116553429
1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine
CID 114977659
3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
CID 116551731
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one?
The IUPAC name of 3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one (CID 116606719) is 3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one.
What is the SMILES notation for 3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one?
The canonical SMILES for 3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one is C#CCC(N)C(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one?
The InChIKey is YWCJKUSNOCXNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-2-3-11(15)12(16)7-8-4-5-9(13)10(14)6-8/h1,4-6,11H,3,7,15H2.
What are the key properties of 3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one?
3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one has a molecular weight of 223.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one is sourced from PubChem (CID 116606719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).