3-fluoro-4-(pentoxymethyl)benzonitrile

C13H16FNO — CID 43275138

IUPAC3-fluoro-4-(pentoxymethyl)benzonitrile
SMILESCCCCCOCc1ccc(C#N)cc1F
InChIInChI=1S/C13H16FNO/c1-2-3-4-7-16-10-12-6-5-11(9-15)8-13(12)14/h5-6,8H,2-4,7,10H2,1H3
InChIKeyJFXQYJZGTUVPRG-UHFFFAOYSA-N
MW221.28 g/mol
LogP3.40
Rot. Bonds6

About 3-fluoro-4-(pentoxymethyl)benzonitrile

3-fluoro-4-(pentoxymethyl)benzonitrile (PubChem CID 43275138) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-fluoro-4-(pentoxymethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(pentoxymethyl)benzonitrile
PubChem CID43275138
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name3-fluoro-4-(pentoxymethyl)benzonitrile
SMILESCCCCCOCc1ccc(C#N)cc1F
InChIInChI=1S/C13H16FNO/c1-2-3-4-7-16-10-12-6-5-11(9-15)8-13(12)14/h5-6,8H,2-4,7,10H2,1H3
InChIKeyJFXQYJZGTUVPRG-UHFFFAOYSA-N
XLogP3.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.40
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 43128149
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CID 43128128
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CID 102665874
3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
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3-fluoro-4-nonoxybenzonitrile
CID 107670423
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4-(pentoxymethyl)benzonitrile
CID 43275136
[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate
CID 175858565
1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate
CID 175428227
4-(difluoromethoxymethyl)-3-fluorobenzonitrile
CID 163276095
5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile
CID 15325929
3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(pentoxymethyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(pentoxymethyl)benzonitrile (CID 43275138) is 3-fluoro-4-(pentoxymethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(pentoxymethyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(pentoxymethyl)benzonitrile is CCCCCOCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(pentoxymethyl)benzonitrile?
The InChIKey is JFXQYJZGTUVPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-2-3-4-7-16-10-12-6-5-11(9-15)8-13(12)14/h5-6,8H,2-4,7,10H2,1H3.
What are the key properties of 3-fluoro-4-(pentoxymethyl)benzonitrile?
3-fluoro-4-(pentoxymethyl)benzonitrile has a molecular weight of 221.28 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(pentoxymethyl)benzonitrile is sourced from PubChem (CID 43275138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).