5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one

C15H17FO — CID 154931374

IUPAC5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one
SMILESC#CC(=O)C(C)Cc1ccc(F)c(CCC)c1
InChIInChI=1S/C15H17FO/c1-4-6-13-10-12(7-8-14(13)16)9-11(3)15(17)5-2/h2,7-8,10-11H,4,6,9H2,1,3H3
InChIKeyXAPFYXSIMFSMJX-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.16
Rot. Bonds5

About 5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one

5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one (PubChem CID 154931374) has the molecular formula C15H17FO and a molecular weight of 232.30 g/mol. Its IUPAC name is 5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one.

Molecular Properties

Compound Name5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one
PubChem CID154931374
Molecular FormulaC15H17FO
Molecular Weight232.30 g/mol
Exact Mass232.13
IUPAC Name5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one
SMILESC#CC(=O)C(C)Cc1ccc(F)c(CCC)c1
InChIInChI=1S/C15H17FO/c1-4-6-13-10-12(7-8-14(13)16)9-11(3)15(17)5-2/h2,7-8,10-11H,4,6,9H2,1,3H3
InChIKeyXAPFYXSIMFSMJX-UHFFFAOYSA-N
XLogP3.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxy-3-propylphenyl)-2-methylpropanoic acid
CID 70957387
1-(3-ethyl-4-fluorophenyl)propan-2-amine
CID 117278913
4-fluoro-3-propylbenzoic acid
CID 11745258
2-fluoro-4-(2-methylpropyl)-1-propylbenzene
CID 58333438
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352
2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884238
5-(5-ethyl-2-fluorophenyl)pentanoic acid
CID 143472100
1,4-difluoro-2-propylbenzene;N-formyl-4-methylpentanamide
CID 176935201
2-(2-fluorophenyl)-1-(4-propylphenyl)ethanone
CID 43338005
N-[[2-fluoro-5-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63887724
3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid
CID 115112870

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one?
The IUPAC name of 5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one (CID 154931374) is 5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one.
What is the SMILES notation for 5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one?
The canonical SMILES for 5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one is C#CC(=O)C(C)Cc1ccc(F)c(CCC)c1.
What is the InChIKey of 5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one?
The InChIKey is XAPFYXSIMFSMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO/c1-4-6-13-10-12(7-8-14(13)16)9-11(3)15(17)5-2/h2,7-8,10-11H,4,6,9H2,1,3H3.
What are the key properties of 5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one?
5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one has a molecular weight of 232.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-propylphenyl)-4-methylpent-1-yn-3-one is sourced from PubChem (CID 154931374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).