5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile

C15H20FNO2 — CID 107720244

IUPAC5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile
SMILESC[C@@H](O)c1ccc(OCCCC(C)(C)C#N)cc1F
InChIInChI=1S/C15H20FNO2/c1-11(18)13-6-5-12(9-14(13)16)19-8-4-7-15(2,3)10-17/h5-6,9,11,18H,4,7-8H2,1-3H3/t11-/m1/s1
InChIKeyGPSSVKXMAXVUIK-LLVKDONJSA-N
MW265.33 g/mol
LogP3.59
Rot. Bonds6

About 5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile

5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 107720244) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile
PubChem CID107720244
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile
SMILESC[C@@H](O)c1ccc(OCCCC(C)(C)C#N)cc1F
InChIInChI=1S/C15H20FNO2/c1-11(18)13-6-5-12(9-14(13)16)19-8-4-7-15(2,3)10-17/h5-6,9,11,18H,4,7-8H2,1-3H3/t11-/m1/s1
InChIKeyGPSSVKXMAXVUIK-LLVKDONJSA-N
XLogP3.59
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]ethanol
CID 107719914
5-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255879
1-(2-fluoro-4-propoxyphenyl)ethanol
CID 107719521
5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255825
1-[4-(3-ethoxypropoxy)-2-fluorophenyl]ethanol
CID 107719818
4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
CID 107675216
5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115495729
4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile
CID 79005064
1-[4-[2-(4-bromophenoxy)ethoxy]-2-fluorophenyl]ethanol
CID 107719528
1-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-3,3-dimethylbutan-2-ol
CID 114265291
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
(1R)-1-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]ethanol
CID 107720300

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile (CID 107720244) is 5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile is C[C@@H](O)c1ccc(OCCCC(C)(C)C#N)cc1F.
What is the InChIKey of 5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is GPSSVKXMAXVUIK-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-11(18)13-6-5-12(9-14(13)16)19-8-4-7-15(2,3)10-17/h5-6,9,11,18H,4,7-8H2,1-3H3/t11-/m1/s1.
What are the key properties of 5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile?
5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 265.33 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 107720244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).