2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile

C16H18FNO — CID 134969267

IUPAC2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile
SMILESCCCCC#CCCC(O)(C#N)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO/c1-2-3-4-5-6-7-12-16(19,13-18)14-8-10-15(17)11-9-14/h8-11,19H,2-4,7,12H2,1H3
InChIKeySXQDNNUOSUOCEM-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.51
Rot. Bonds5

About 2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile

2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile (PubChem CID 134969267) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile
PubChem CID134969267
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile
SMILESCCCCC#CCCC(O)(C#N)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO/c1-2-3-4-5-6-7-12-16(19,13-18)14-8-10-15(17)11-9-14/h8-11,19H,2-4,7,12H2,1H3
InChIKeySXQDNNUOSUOCEM-UHFFFAOYSA-N
XLogP3.51
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-3-phenyl-1-butyne
CID 92098
4-(2-Hydroxypropan-2-yl)benzonitrile
CID 589557
3-(4-Fluorophenyl)-3-hydroxypropanenitrile
CID 15063214
(2S)-2-Hydroxy-2-phenylpropanenitrile
CID 11040841
6-(Diethylamino)-3-phenylhex-1-en-4-yn-3-ol
CID 3236196
2,5-Diphenylhex-3-yne-2,5-diol
CID 94863
3-Hydroxy-3,3-diphenylpropanenitrile
CID 266076
3-Hydroxy-3-phenylbutanenitrile
CID 539233
(2R)-2-(4-fluorophenyl)-2-hydroxyacetonitrile
CID 11275111
2-(4-Fluorophenyl)-3-butyn-2-ol
CID 16217862
2-(4-Fluorophenyl)-2-propanol
CID 637733
2-[(4-Fluorophenyl)-hydroxymethyl]prop-2-enenitrile
CID 15372263

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile?
The IUPAC name of 2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile (CID 134969267) is 2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile is CCCCC#CCCC(O)(C#N)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile?
The InChIKey is SXQDNNUOSUOCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-2-3-4-5-6-7-12-16(19,13-18)14-8-10-15(17)11-9-14/h8-11,19H,2-4,7,12H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile?
2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile has a molecular weight of 259.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-hydroxydec-5-ynenitrile is sourced from PubChem (CID 134969267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).