4-fluoro-3-(octoxymethyl)benzonitrile

C16H22FNO — CID 43128149

IUPAC4-fluoro-3-(octoxymethyl)benzonitrile
SMILESCCCCCCCCOCc1cc(C#N)ccc1F
InChIInChI=1S/C16H22FNO/c1-2-3-4-5-6-7-10-19-13-15-11-14(12-18)8-9-16(15)17/h8-9,11H,2-7,10,13H2,1H3
InChIKeyYXDHODVGTMNDBT-UHFFFAOYSA-N
MW263.36 g/mol
LogP4.57
Rot. Bonds9

About 4-fluoro-3-(octoxymethyl)benzonitrile

4-fluoro-3-(octoxymethyl)benzonitrile (PubChem CID 43128149) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-fluoro-3-(octoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(octoxymethyl)benzonitrile
PubChem CID43128149
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name4-fluoro-3-(octoxymethyl)benzonitrile
SMILESCCCCCCCCOCc1cc(C#N)ccc1F
InChIInChI=1S/C16H22FNO/c1-2-3-4-5-6-7-10-19-13-15-11-14(12-18)8-9-16(15)17/h8-9,11H,2-7,10,13H2,1H3
InChIKeyYXDHODVGTMNDBT-UHFFFAOYSA-N
XLogP4.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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

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CID 43275138
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3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-(butoxymethyl)-3-chlorobenzonitrile
CID 102665874
4-(pentoxymethyl)benzonitrile
CID 43275136
4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile
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5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile
CID 15325929
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile
CID 29001682
4-fluoro-3-(heptoxymethyl)benzohydrazide
CID 107458143
[2-fluoro-5-(heptoxymethyl)phenyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(octoxymethyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(octoxymethyl)benzonitrile (CID 43128149) is 4-fluoro-3-(octoxymethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(octoxymethyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(octoxymethyl)benzonitrile is CCCCCCCCOCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-(octoxymethyl)benzonitrile?
The InChIKey is YXDHODVGTMNDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-2-3-4-5-6-7-10-19-13-15-11-14(12-18)8-9-16(15)17/h8-9,11H,2-7,10,13H2,1H3.
What are the key properties of 4-fluoro-3-(octoxymethyl)benzonitrile?
4-fluoro-3-(octoxymethyl)benzonitrile has a molecular weight of 263.36 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(octoxymethyl)benzonitrile is sourced from PubChem (CID 43128149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).