2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol

C13H13F3O — CID 141425088

IUPAC2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol
SMILESCCCC#Cc1ccccc1C(O)C(F)(F)F
InChIInChI=1S/C13H13F3O/c1-2-3-4-7-10-8-5-6-9-11(10)12(17)13(14,15)16/h5-6,8-9,12,17H,2-3H2,1H3
InChIKeyIFKBFLSWWUUNKM-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.43
Rot. Bonds2

About 2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol

2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol (PubChem CID 141425088) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol
PubChem CID141425088
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol
SMILESCCCC#Cc1ccccc1C(O)C(F)(F)F
InChIInChI=1S/C13H13F3O/c1-2-3-4-7-10-8-5-6-9-11(10)12(17)13(14,15)16/h5-6,8-9,12,17H,2-3H2,1H3
InChIKeyIFKBFLSWWUUNKM-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.43
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

2-pent-1-ynylbenzoic acid
CID 10419975
1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene
CID 102254760
2-pent-1-ynyl-N-propan-2-ylaniline
CID 146240108
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene
CID 170465903
1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene
CID 170467601
[(2-pent-1-ynylanilino)-phenylmethylidene]chromium
CID 11761956
1,2-bis(oct-1-ynyl)benzene
CID 11087701
4-(2-ethylphenyl)but-3-yn-1-ol
CID 130165779
1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol
CID 146003850
N-[(2-pent-1-ynylphenyl)methyl]aniline
CID 101378600
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol (CID 141425088) is 2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol is CCCC#Cc1ccccc1C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol?
The InChIKey is IFKBFLSWWUUNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O/c1-2-3-4-7-10-8-5-6-9-11(10)12(17)13(14,15)16/h5-6,8-9,12,17H,2-3H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol?
2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol has a molecular weight of 242.24 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol is sourced from PubChem (CID 141425088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).