4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol

C12H13FO — CID 106882135

IUPAC4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol
SMILESCc1cc(C)c(C#CCCO)c(F)c1
InChIInChI=1S/C12H13FO/c1-9-7-10(2)11(12(13)8-9)5-3-4-6-14/h7-8,14H,4,6H2,1-2H3
InChIKeyBKNISPYCKHSRPP-UHFFFAOYSA-N
MW192.23 g/mol
LogP2.18
Rot. Bonds1

About 4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol

4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol (PubChem CID 106882135) has the molecular formula C12H13FO and a molecular weight of 192.23 g/mol. Its IUPAC name is 4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol
PubChem CID106882135
Molecular FormulaC12H13FO
Molecular Weight192.23 g/mol
Exact Mass192.10
IUPAC Name4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol
SMILESCc1cc(C)c(C#CCCO)c(F)c1
InChIInChI=1S/C12H13FO/c1-9-7-10(2)11(12(13)8-9)5-3-4-6-14/h7-8,14H,4,6H2,1-2H3
InChIKeyBKNISPYCKHSRPP-UHFFFAOYSA-N
XLogP2.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 52.18
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

3-(2-fluoro-4,6-dimethylphenyl)-N-methylprop-2-yn-1-amine
CID 106882145
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
2-ethynyl-1-fluoro-3,5-dimethylbenzene
CID 106882406
3-(2,4,6-trimethylphenyl)prop-2-yn-1-amine
CID 60800986
1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione
CID 67749593
4-(2,3,5,6-tetrachlorophenyl)but-3-yn-1-ol
CID 60800406
4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol
CID 54923371
4-(4-methoxy-3,5-dimethylphenyl)but-3-yn-1-ol
CID 83057077
3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol
CID 170464242
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503
4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
CID 79742605

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol (CID 106882135) is 4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol is Cc1cc(C)c(C#CCCO)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol?
The InChIKey is BKNISPYCKHSRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO/c1-9-7-10(2)11(12(13)8-9)5-3-4-6-14/h7-8,14H,4,6H2,1-2H3.
What are the key properties of 4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol?
4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol has a molecular weight of 192.23 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol is sourced from PubChem (CID 106882135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).