2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile

C11H11ClFNO — CID 107691257

IUPAC2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(CCl)cc1F
InChIInChI=1S/C11H11ClFNO/c1-2-9(7-14)15-11-4-3-8(6-12)5-10(11)13/h3-5,9H,2,6H2,1H3
InChIKeyXXMWJXZDNRVEMA-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.25
Rot. Bonds4

About 2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile

2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile (PubChem CID 107691257) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile
PubChem CID107691257
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(CCl)cc1F
InChIInChI=1S/C11H11ClFNO/c1-2-9(7-14)15-11-4-3-8(6-12)5-10(11)13/h3-5,9H,2,6H2,1H3
InChIKeyXXMWJXZDNRVEMA-UHFFFAOYSA-N
XLogP3.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile
CID 107692608
4-(1-cyanopropoxy)-3-fluorobenzenesulfonyl chloride
CID 82918014
4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene
CID 107691391
2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile
CID 79169869
2-[2-fluoro-4-(hydroxymethyl)phenoxy]propanenitrile
CID 107690970
2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
CID 107700813
4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene
CID 107691330
1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene
CID 115402447
4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene
CID 107691448
2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 63057712
2-(2-acetyl-5-fluorophenoxy)butanenitrile
CID 63067645
4-(chloromethyl)-1-(2-ethylphenoxy)-2-fluorobenzene
CID 43173845

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile?
The IUPAC name of 2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile (CID 107691257) is 2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile.
What is the SMILES notation for 2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile?
The canonical SMILES for 2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile is CCC(C#N)Oc1ccc(CCl)cc1F.
What is the InChIKey of 2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile?
The InChIKey is XXMWJXZDNRVEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-2-9(7-14)15-11-4-3-8(6-12)5-10(11)13/h3-5,9H,2,6H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile?
2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile has a molecular weight of 227.67 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile is sourced from PubChem (CID 107691257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).