2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol

C14H17FO — CID 64769916

IUPAC2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol
SMILESC#CCCC(O)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C14H17FO/c1-4-5-6-13(16)14(2,3)11-7-9-12(15)10-8-11/h1,7-10,13,16H,5-6H2,2-3H3
InChIKeyKKVOLHLDCFOJST-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.88
Rot. Bonds4

About 2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol

2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol (PubChem CID 64769916) has the molecular formula C14H17FO and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol
PubChem CID64769916
Molecular FormulaC14H17FO
Molecular Weight220.29 g/mol
Exact Mass220.13
IUPAC Name2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol
SMILESC#CCCC(O)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C14H17FO/c1-4-5-6-13(16)14(2,3)11-7-9-12(15)10-8-11/h1,7-10,13,16H,5-6H2,2-3H3
InChIKeyKKVOLHLDCFOJST-UHFFFAOYSA-N
XLogP2.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.88
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-(4-fluorophenyl)-2,6,6-trimethylheptan-3-ol
CID 64768744
7,7,7-trifluoro-2-(4-fluorophenyl)-2-methylheptan-3-ol
CID 115516102
1-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-3-methylbutan-2-ol
CID 64769319
3-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)butan-2-ol
CID 64769125
1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-methylbutan-2-ol
CID 64770114
1-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylbutan-2-ol
CID 64769134
1-(2-chloro-5-fluorophenyl)-3-(4-fluorophenyl)-3-methylbutan-2-ol
CID 102617981
3-(4-fluorophenyl)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-ol
CID 79824785
(2R)-4-[[(2R)-3-(4-fluorophenyl)-3-methylbutan-2-yl]amino]butan-2-ol
CID 99822491
1-(5-fluoro-2-methylphenyl)pent-4-yn-1-ol
CID 63657486
3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-ol
CID 82870006
2-(4-fluorophenyl)hex-5-ynoic acid
CID 79434370

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol?
The IUPAC name of 2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol (CID 64769916) is 2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol?
The canonical SMILES for 2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol is C#CCCC(O)C(C)(C)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol?
The InChIKey is KKVOLHLDCFOJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO/c1-4-5-6-13(16)14(2,3)11-7-9-12(15)10-8-11/h1,7-10,13,16H,5-6H2,2-3H3.
What are the key properties of 2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol?
2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol has a molecular weight of 220.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol is sourced from PubChem (CID 64769916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).