2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol

C16H14F4O2 — CID 19871683

IUPAC2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1c(F)c(F)c(C#CC(C)(C)O)c(F)c1F
InChIInChI=1S/C16H14F4O2/c1-15(2,21)7-5-9-11(17)13(19)10(14(20)12(9)18)6-8-16(3,4)22/h21-22H,1-4H3
InChIKeyNVADVQDHQSPUDC-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.49
Rot. Bonds

About 2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol

2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol (PubChem CID 19871683) has the molecular formula C16H14F4O2 and a molecular weight of 314.28 g/mol. Its IUPAC name is 2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol
PubChem CID19871683
Molecular FormulaC16H14F4O2
Molecular Weight314.28 g/mol
Exact Mass314.09
IUPAC Name2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1c(F)c(F)c(C#CC(C)(C)O)c(F)c1F
InChIInChI=1S/C16H14F4O2/c1-15(2,21)7-5-9-11(17)13(19)10(14(20)12(9)18)6-8-16(3,4)22/h21-22H,1-4H3
InChIKeyNVADVQDHQSPUDC-UHFFFAOYSA-N
XLogP2.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-4-[2,3,4,5-tetrafluoro-6-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol
CID 53473183
4-[3-Fluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-methylbut-3-yn-2-ol
CID 101718317
1,2,4,5-Tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene
CID 135065691
1-[(Pentafluorophenyl)ethynyl]cyclopentanol
CID 4381451
2-Methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol
CID 10105321
1,2,4,5-Tetrafluoro-3,6-bis(hept-1-ynyl)benzene
CID 10315074
2-Methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol
CID 15655332
6-(4-Butyl-2,3,5,6-tetrafluorophenyl)-2-methylhexa-3,5-diyn-2-ol
CID 15939942
4,4'-Bis(3 hydroxy-3-methyl 1-butynyl)-octafluorobiphenyl
CID 14717583
4-(2-Fluoro-4-(trifluoromethyl)phenyl)-2-methylbut-3-yn-2-ol
CID 14755361
2-Fluoro-4-(3-methyl-3-hydroxy-1-butynyl)toluene
CID 22112194
4-(3-Hydroxy-3,3-dimethyl-1-propynyl)-1-(1-trans-pentenyl)-3-fluorobenzene
CID 22287194

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol (CID 19871683) is 2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol is CC(C)(O)C#Cc1c(F)c(F)c(C#CC(C)(C)O)c(F)c1F.
What is the InChIKey of 2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol?
The InChIKey is NVADVQDHQSPUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4O2/c1-15(2,21)7-5-9-11(17)13(19)10(14(20)12(9)18)6-8-16(3,4)22/h21-22H,1-4H3.
What are the key properties of 2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol?
2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol has a molecular weight of 314.28 g/mol, XLogP of 2.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol is sourced from PubChem (CID 19871683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).