2-fluoro-5-(octan-2-yloxymethyl)benzonitrile

C16H22FNO — CID 107882167

IUPAC2-fluoro-5-(octan-2-yloxymethyl)benzonitrile
SMILESCCCCCCC(C)OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H22FNO/c1-3-4-5-6-7-13(2)19-12-14-8-9-16(17)15(10-14)11-18/h8-10,13H,3-7,12H2,1-2H3
InChIKeyNEEXAAQSLPNTPP-UHFFFAOYSA-N
MW263.36 g/mol
LogP4.57
Rot. Bonds8

About 2-fluoro-5-(octan-2-yloxymethyl)benzonitrile

2-fluoro-5-(octan-2-yloxymethyl)benzonitrile (PubChem CID 107882167) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-fluoro-5-(octan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(octan-2-yloxymethyl)benzonitrile
PubChem CID107882167
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name2-fluoro-5-(octan-2-yloxymethyl)benzonitrile
SMILESCCCCCCC(C)OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H22FNO/c1-3-4-5-6-7-13(2)19-12-14-8-9-16(17)15(10-14)11-18/h8-10,13H,3-7,12H2,1-2H3
InChIKeyNEEXAAQSLPNTPP-UHFFFAOYSA-N
XLogP4.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-(pentadecan-2-yloxymethyl)benzonitrile
CID 175546188
3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
CID 175546311
2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
CID 102981737
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
2-fluoro-5-(undecan-6-ylamino)benzonitrile
CID 63477977
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene
CID 134215652
4-fluoro-3-(octan-2-yloxymethyl)benzohydrazide
CID 107458142
3-fluoro-4-(octan-2-yloxymethyl)benzoic acid
CID 63531152
5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107880004
[2-nitro-4-(octan-2-yloxymethyl)phenyl]hydrazine
CID 62244152

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(octan-2-yloxymethyl)benzonitrile?
The IUPAC name of 2-fluoro-5-(octan-2-yloxymethyl)benzonitrile (CID 107882167) is 2-fluoro-5-(octan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(octan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(octan-2-yloxymethyl)benzonitrile is CCCCCCC(C)OCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-(octan-2-yloxymethyl)benzonitrile?
The InChIKey is NEEXAAQSLPNTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-3-4-5-6-7-13(2)19-12-14-8-9-16(17)15(10-14)11-18/h8-10,13H,3-7,12H2,1-2H3.
What are the key properties of 2-fluoro-5-(octan-2-yloxymethyl)benzonitrile?
2-fluoro-5-(octan-2-yloxymethyl)benzonitrile has a molecular weight of 263.36 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(octan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 107882167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).