1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol

C12H12ClFO — CID 82802719

IUPAC1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol
SMILESCC#CCC(O)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H12ClFO/c1-2-3-6-10(15)8-9-5-4-7-11(13)12(9)14/h4-5,7,10,15H,6,8H2,1H3
InChIKeyRGIKOJYSQUIUNI-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.80
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol

1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol (PubChem CID 82802719) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol
PubChem CID82802719
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol
SMILESCC#CCC(O)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H12ClFO/c1-2-3-6-10(15)8-9-5-4-7-11(13)12(9)14/h4-5,7,10,15H,6,8H2,1H3
InChIKeyRGIKOJYSQUIUNI-UHFFFAOYSA-N
XLogP2.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.80
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-(3-chloro-2-fluorophenyl)-4-methylpentan-2-ol
CID 82802177
1-(2-chloro-4-fluorophenyl)hex-4-yn-2-ol
CID 63035454
1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol
CID 114200749
1-(3-chloro-2-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-ol
CID 82806467
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 82803053
1-(3-chloro-2-fluorophenyl)butane-2,3-diol
CID 103452798
1-(3-chloro-2-fluorophenyl)-3-(2-methylphenyl)propan-2-ol
CID 82803418
1-(3-chloro-2-fluorophenyl)-3-(3,5-dimethylphenyl)propan-2-ol
CID 82802408
1-(3-chloro-2-fluorophenyl)pentane-2,3-diol
CID 103454687
1-(3-chloro-2-fluorophenyl)-4-methylpent-4-en-2-ol
CID 82803294
1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol
CID 82801942
1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol
CID 83160800

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol (CID 82802719) is 1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol is CC#CCC(O)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol?
The InChIKey is RGIKOJYSQUIUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c1-2-3-6-10(15)8-9-5-4-7-11(13)12(9)14/h4-5,7,10,15H,6,8H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol?
1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol has a molecular weight of 226.68 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol is sourced from PubChem (CID 82802719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).