6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile

C16H22FNO2 — CID 106712998

IUPAC6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile
SMILESC[C@H](O)c1ccc(OCCCCC(C)(C)C#N)c(F)c1
InChIInChI=1S/C16H22FNO2/c1-12(19)13-6-7-15(14(17)10-13)20-9-5-4-8-16(2,3)11-18/h6-7,10,12,19H,4-5,8-9H2,1-3H3/t12-/m0/s1
InChIKeyMRIBHGVTZZNOCS-LBPRGKRZSA-N
MW279.36 g/mol
LogP3.98
Rot. Bonds7

About 6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile

6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106712998) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile
PubChem CID106712998
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile
SMILESC[C@H](O)c1ccc(OCCCCC(C)(C)C#N)c(F)c1
InChIInChI=1S/C16H22FNO2/c1-12(19)13-6-7-15(14(17)10-13)20-9-5-4-8-16(2,3)11-18/h6-7,10,12,19H,4-5,8-9H2,1-3H3/t12-/m0/s1
InChIKeyMRIBHGVTZZNOCS-LBPRGKRZSA-N
XLogP3.98
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.98
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

6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708892
(1R)-1-[3-fluoro-4-(4-methoxybutoxy)phenyl]ethanol
CID 104648044
1-(4-butoxy-3-fluorophenyl)ethanol
CID 91636248
6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile
CID 106832439
6-[2-(1-hydroxyethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712938
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255825
6-[2-(1-hydroxyethyl)-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712974
6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712976
5-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255879
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol
CID 114472844
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile (CID 106712998) is 6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile is C[C@H](O)c1ccc(OCCCCC(C)(C)C#N)c(F)c1.
What is the InChIKey of 6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is MRIBHGVTZZNOCS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12(19)13-6-7-15(14(17)10-13)20-9-5-4-8-16(2,3)11-18/h6-7,10,12,19H,4-5,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of 6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile?
6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 279.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).