4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol

C11H9F3O — CID 117265427

IUPAC4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol
SMILESOCC#CCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3O/c12-11(13,14)10-7-2-1-5-9(10)6-3-4-8-15/h1-2,5,7,15H,6,8H2
InChIKeyXNAIEQXHMLZKPQ-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.24
Rot. Bonds1

About 4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol

4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol (PubChem CID 117265427) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol
PubChem CID117265427
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol
SMILESOCC#CCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3O/c12-11(13,14)10-7-2-1-5-9(10)6-3-4-8-15/h1-2,5,7,15H,6,8H2
InChIKeyXNAIEQXHMLZKPQ-UHFFFAOYSA-N
XLogP2.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.24
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-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 18370722
2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 54101438
2-amino-3-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 155890357
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethanol
CID 43417004
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456996
O-[[2-(trifluoromethyl)phenyl]methyl]hydroxylamine;hydrochloride
CID 18525982
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol (CID 117265427) is 4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol is OCC#CCc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol?
The InChIKey is XNAIEQXHMLZKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O/c12-11(13,14)10-7-2-1-5-9(10)6-3-4-8-15/h1-2,5,7,15H,6,8H2.
What are the key properties of 4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol?
4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol has a molecular weight of 214.19 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol is sourced from PubChem (CID 117265427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).