1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol

C12H12ClFO — CID 130055905

IUPAC1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol
SMILESCC(C)C(O)C#Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H12ClFO/c1-8(2)12(15)4-3-9-5-10(13)7-11(14)6-9/h5-8,12,15H,1-2H3
InChIKeyRJPSJLAAUHGHFH-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.85
Rot. Bonds1

About 1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol

1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol (PubChem CID 130055905) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol
PubChem CID130055905
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol
SMILESCC(C)C(O)C#Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H12ClFO/c1-8(2)12(15)4-3-9-5-10(13)7-11(14)6-9/h5-8,12,15H,1-2H3
InChIKeyRJPSJLAAUHGHFH-UHFFFAOYSA-N
XLogP2.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.85
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-5-fluorophenyl)oct-1-yn-3-ol
CID 146002847
1-(3,5-dimethylphenyl)-4-methylpent-1-yn-3-ol
CID 146003314
1-chloro-3-fluoro-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146002851
methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate
CID 130055901
3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate
CID 146002850
1-chloro-3,5-difluorobenzene
CID 159732874
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol
CID 130683102
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171262344
1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol
CID 114454018
(2R)-4-(4-fluorophenyl)but-3-yn-2-ol
CID 45090838
4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol
CID 130055776
2-(3-chloro-5-fluoroanilino)-N-(3-methylbutan-2-yl)acetamide
CID 103773234

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol (CID 130055905) is 1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol is CC(C)C(O)C#Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol?
The InChIKey is RJPSJLAAUHGHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c1-8(2)12(15)4-3-9-5-10(13)7-11(14)6-9/h5-8,12,15H,1-2H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol?
1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol has a molecular weight of 226.68 g/mol, XLogP of 2.85, 1 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)-4-methylpent-1-yn-3-ol is sourced from PubChem (CID 130055905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).