1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol

C14H16ClFO — CID 146002847

IUPAC1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol
SMILESCCCCCC(O)C#Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H16ClFO/c1-2-3-4-5-14(17)7-6-11-8-12(15)10-13(16)9-11/h8-10,14,17H,2-5H2,1H3
InChIKeyJAHBCWMXXFNJDR-UHFFFAOYSA-N
MW254.73 g/mol
LogP3.77
Rot. Bonds4

About 1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol

1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol (PubChem CID 146002847) has the molecular formula C14H16ClFO and a molecular weight of 254.73 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol
PubChem CID146002847
Molecular FormulaC14H16ClFO
Molecular Weight254.73 g/mol
Exact Mass254.09
IUPAC Name1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol
SMILESCCCCCC(O)C#Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H16ClFO/c1-2-3-4-5-14(17)7-6-11-8-12(15)10-13(16)9-11/h8-10,14,17H,2-5H2,1H3
InChIKeyJAHBCWMXXFNJDR-UHFFFAOYSA-N
XLogP3.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol
CID 130055905
1-(4-fluoro-3-methylphenyl)hept-1-yn-3-ol
CID 146003506
1-(3,5-dichlorophenyl)hexan-1-ol
CID 65149742
1-(3,5-difluorophenyl)hexan-1-ol
CID 62608438
1-(4-butylphenyl)oct-1-yn-3-ol
CID 146002782
1-(4-phenylphenyl)oct-1-yn-3-ol
CID 146002722
1-(4-fluoro-2,6-dimethylphenyl)heptan-1-ol
CID 106879533
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
CID 146002747
1-(3-methylsulfanylphenyl)hept-1-yn-3-ol
CID 146003688
1-(3-chloro-4-fluorophenyl)nonan-1-ol
CID 63414052
1-(4-chloro-3-fluorophenyl)undeca-2,4-diyne-1,6-diol
CID 142726656
3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate
CID 146002850

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol (CID 146002847) is 1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol is CCCCCC(O)C#Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol?
The InChIKey is JAHBCWMXXFNJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO/c1-2-3-4-5-14(17)7-6-11-8-12(15)10-13(16)9-11/h8-10,14,17H,2-5H2,1H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol?
1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol has a molecular weight of 254.73 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol is sourced from PubChem (CID 146002847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).