1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol

C14H15F3O2 — CID 146003850

IUPAC1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol
SMILESCCCCC(O)C#Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H15F3O2/c1-2-3-7-12(18)10-9-11-6-4-5-8-13(11)19-14(15,16)17/h4-6,8,12,18H,2-3,7H2,1H3
InChIKeyUEEDIAFMCMBASI-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.49
Rot. Bonds4

About 1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol

1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol (PubChem CID 146003850) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol
PubChem CID146003850
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol
SMILESCCCCC(O)C#Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H15F3O2/c1-2-3-7-12(18)10-9-11-6-4-5-8-13(11)19-14(15,16)17/h4-6,8,12,18H,2-3,7H2,1H3
InChIKeyUEEDIAFMCMBASI-UHFFFAOYSA-N
XLogP3.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)hept-1-yn-3-ol
CID 146003646
1-(2-methylphenyl)oct-1-yn-3-ol
CID 146003640
1-[2-(4-fluorophenoxy)phenyl]hex-1-yn-3-ol
CID 21322388
3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487107
5,5,5-trifluoro-1-[2-(trifluoromethoxy)phenyl]pentan-1-ol
CID 115515453
2-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 103233518
6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine
CID 114158372
1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol
CID 104809460
3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol
CID 65148158
2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 83042460
2-[2-(trifluoromethoxy)phenyl]heptan-2-ol
CID 80557865
4-[2-(trifluoromethoxy)phenyl]heptan-4-ol
CID 114866167

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol?
The IUPAC name of 1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol (CID 146003850) is 1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol.
What is the SMILES notation for 1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol?
The canonical SMILES for 1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol is CCCCC(O)C#Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol?
The InChIKey is UEEDIAFMCMBASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-2-3-7-12(18)10-9-11-6-4-5-8-13(11)19-14(15,16)17/h4-6,8,12,18H,2-3,7H2,1H3.
What are the key properties of 1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol?
1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol has a molecular weight of 272.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol is sourced from PubChem (CID 146003850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).