4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol

C11H11FO — CID 130055776

IUPAC4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol
SMILESCc1cc(C#CC(C)O)ccc1F
InChIInChI=1S/C11H11FO/c1-8-7-10(4-3-9(2)13)5-6-11(8)12/h5-7,9,13H,1-2H3
InChIKeyFZGDVEPQCFFBDM-UHFFFAOYSA-N
MW178.21 g/mol
LogP1.87
Rot. Bonds

About 4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol

4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol (PubChem CID 130055776) has the molecular formula C11H11FO and a molecular weight of 178.21 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol
PubChem CID130055776
Molecular FormulaC11H11FO
Molecular Weight178.21 g/mol
Exact Mass178.08
IUPAC Name4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol
SMILESCc1cc(C#CC(C)O)ccc1F
InChIInChI=1S/C11H11FO/c1-8-7-10(4-3-9(2)13)5-6-11(8)12/h5-7,9,13H,1-2H3
InChIKeyFZGDVEPQCFFBDM-UHFFFAOYSA-N
XLogP1.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-3-methylphenyl)hept-1-yn-3-ol
CID 146003506
(2R)-4-(4-fluorophenyl)but-3-yn-2-ol
CID 45090838
4-(2-bromoethynyl)-1-fluoro-2-methylbenzene
CID 44632069
4-[4-(4-chlorophenyl)phenyl]but-3-yn-2-ol
CID 21322299
4-fluoro-3-methylbenzonitrile
CID 2779180
4-(5-chloro-2-methylphenyl)but-3-yn-2-ol
CID 130055698
(2S)-4-(3-aminophenyl)but-3-yn-2-ol
CID 129391691
4-[6-(dimethylamino)naphthalen-2-yl]but-3-yn-2-ol
CID 11658762
2-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophene
CID 141140890
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
1-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene
CID 172724217

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol (CID 130055776) is 4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol is Cc1cc(C#CC(C)O)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol?
The InChIKey is FZGDVEPQCFFBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO/c1-8-7-10(4-3-9(2)13)5-6-11(8)12/h5-7,9,13H,1-2H3.
What are the key properties of 4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol?
4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol has a molecular weight of 178.21 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol is sourced from PubChem (CID 130055776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).