2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile

C13H14FNO — CID 106201262

IUPAC2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COCCC1CC1
InChIInChI=1S/C13H14FNO/c14-13-4-3-11(8-15)12(7-13)9-16-6-5-10-1-2-10/h3-4,7,10H,1-2,5-6,9H2
InChIKeyJQODDVWNDIWFJM-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.01
Rot. Bonds5

About 2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile

2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile (PubChem CID 106201262) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile
PubChem CID106201262
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COCCC1CC1
InChIInChI=1S/C13H14FNO/c14-13-4-3-11(8-15)12(7-13)9-16-6-5-10-1-2-10/h3-4,7,10H,1-2,5-6,9H2
InChIKeyJQODDVWNDIWFJM-UHFFFAOYSA-N
XLogP3.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.01
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

2-[2-(ethylamino)ethoxymethyl]-4-fluorobenzonitrile
CID 107906413
4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile
CID 114014313
3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile
CID 106201634
2-(2-cyclobutylethoxy)-5-fluorobenzonitrile
CID 106201555
2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile
CID 114014527
2-(2-cyclopropylethoxymethyl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 114157515
2-(2-cyclopropylethoxymethyl)-5-fluorobenzoic acid
CID 106206460
2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile
CID 114014529
4-(2-cyclopropylethoxymethyl)-3-fluoroaniline
CID 106199901
2-[(2-aminocyclohexyl)oxymethyl]-4-fluorobenzonitrile
CID 114014532
4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile
CID 107903450
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile?
The IUPAC name of 2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile (CID 106201262) is 2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile?
The canonical SMILES for 2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile is N#Cc1ccc(F)cc1COCCC1CC1.
What is the InChIKey of 2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile?
The InChIKey is JQODDVWNDIWFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c14-13-4-3-11(8-15)12(7-13)9-16-6-5-10-1-2-10/h3-4,7,10H,1-2,5-6,9H2.
What are the key properties of 2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile?
2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile has a molecular weight of 219.26 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 106201262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).