[3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol

C14H18FO3P — CID 3456590

IUPAC[3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol
SMILESCOP(=O)(C#CC(C)(C)C)C(O)c1ccc(F)cc1
InChIInChI=1S/C14H18FO3P/c1-14(2,3)9-10-19(17,18-4)13(16)11-5-7-12(15)8-6-11/h5-8,13,16H,1-4H3
InChIKeyNKTJBGHVZOODSW-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.75
Rot. Bonds3

About [3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol

[3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol (PubChem CID 3456590) has the molecular formula C14H18FO3P and a molecular weight of 284.27 g/mol. Its IUPAC name is [3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name[3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol
PubChem CID3456590
Molecular FormulaC14H18FO3P
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name[3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol
SMILESCOP(=O)(C#CC(C)(C)C)C(O)c1ccc(F)cc1
InChIInChI=1S/C14H18FO3P/c1-14(2,3)9-10-19(17,18-4)13(16)11-5-7-12(15)8-6-11/h5-8,13,16H,1-4H3
InChIKeyNKTJBGHVZOODSW-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-[ethoxy(2-phenylethynyl)phosphoryl]-(4-fluorophenyl)methanol
CID 11860854
ethoxy-[(4-fluorophenyl)-hydroxymethyl]phosphinic acid
CID 11042650
2-fluoro-1-(4-fluorophenyl)-2-methylpropan-1-ol
CID 130561742
(S)-(4-fluorophenyl)-[methoxy-[(E)-2-phenylethenyl]phosphoryl]methanol
CID 11889442
1-(4-fluorophenyl)-2-methoxy-2-methylbutan-1-ol
CID 116752073
(R)-[ethoxy(phenyl)phosphoryl]-(4-fluorophenyl)methanol
CID 11860165
(4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol
CID 4262133
(R)-(4-tert-butylphenyl)-(4-fluorophenyl)methanol
CID 7146431
[(1R)-1-(4-fluorophenyl)ethyl]phosphonic acid
CID 102291812
3-(4-fluorophenyl)-2-hydroxy-2-methylbutanoic acid
CID 79303766
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate
CID 111109844

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol?
The IUPAC name of [3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol (CID 3456590) is [3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol.
What is the SMILES notation for [3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol?
The canonical SMILES for [3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol is COP(=O)(C#CC(C)(C)C)C(O)c1ccc(F)cc1.
What is the InChIKey of [3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol?
The InChIKey is NKTJBGHVZOODSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FO3P/c1-14(2,3)9-10-19(17,18-4)13(16)11-5-7-12(15)8-6-11/h5-8,13,16H,1-4H3.
What are the key properties of [3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol?
[3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol has a molecular weight of 284.27 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethylbut-1-ynyl(methoxy)phosphoryl]-(4-fluorophenyl)methanol is sourced from PubChem (CID 3456590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).