3-amino-1-(3-fluorophenyl)hex-5-yn-2-one

C12H12FNO — CID 116606473

IUPAC3-amino-1-(3-fluorophenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C12H12FNO/c1-2-4-11(14)12(15)8-9-5-3-6-10(13)7-9/h1,3,5-7,11H,4,8,14H2
InChIKeyYLEBRSMBGJZBFO-UHFFFAOYSA-N
MW205.23 g/mol
LogP1.29
Rot. Bonds4

About 3-amino-1-(3-fluorophenyl)hex-5-yn-2-one

3-amino-1-(3-fluorophenyl)hex-5-yn-2-one (PubChem CID 116606473) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-amino-1-(3-fluorophenyl)hex-5-yn-2-one.

Molecular Properties

Compound Name3-amino-1-(3-fluorophenyl)hex-5-yn-2-one
PubChem CID116606473
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name3-amino-1-(3-fluorophenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C12H12FNO/c1-2-4-11(14)12(15)8-9-5-3-6-10(13)7-9/h1,3,5-7,11H,4,8,14H2
InChIKeyYLEBRSMBGJZBFO-UHFFFAOYSA-N
XLogP1.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.29
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
1-(3-fluorophenyl)hex-5-yn-2-one
CID 63656709
3-amino-1-(4-chlorophenyl)hex-5-yn-2-one
CID 116606472
fluoro 2-(3-fluorophenyl)acetate
CID 144594413
1-(3-fluorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455309
(2R)-2-amino-3-(3-fluorophenyl)propanamide
CID 102314592
2-[(3-fluorophenyl)methyl]hex-5-ynoic acid
CID 79418723
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
1-(3-fluorophenyl)-3-hydroxypropan-2-one
CID 70264927
3-ethyl-1-(3-fluorophenyl)heptan-2-one
CID 61079356
1-(1-aminocyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116558669
2-amino-1-(3-propylphenyl)pent-4-yn-1-one
CID 116606647

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-fluorophenyl)hex-5-yn-2-one?
The IUPAC name of 3-amino-1-(3-fluorophenyl)hex-5-yn-2-one (CID 116606473) is 3-amino-1-(3-fluorophenyl)hex-5-yn-2-one.
What is the SMILES notation for 3-amino-1-(3-fluorophenyl)hex-5-yn-2-one?
The canonical SMILES for 3-amino-1-(3-fluorophenyl)hex-5-yn-2-one is C#CCC(N)C(=O)Cc1cccc(F)c1.
What is the InChIKey of 3-amino-1-(3-fluorophenyl)hex-5-yn-2-one?
The InChIKey is YLEBRSMBGJZBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-2-4-11(14)12(15)8-9-5-3-6-10(13)7-9/h1,3,5-7,11H,4,8,14H2.
What are the key properties of 3-amino-1-(3-fluorophenyl)hex-5-yn-2-one?
3-amino-1-(3-fluorophenyl)hex-5-yn-2-one has a molecular weight of 205.23 g/mol, XLogP of 1.29, 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-fluorophenyl)hex-5-yn-2-one is sourced from PubChem (CID 116606473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).