4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile

C16H13ClFNO — CID 115956515

IUPAC4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
SMILESCc1cccc(CCl)c1OCc1ccc(C#N)cc1F
InChIInChI=1S/C16H13ClFNO/c1-11-3-2-4-13(8-17)16(11)20-10-14-6-5-12(9-19)7-15(14)18/h2-7H,8,10H2,1H3
InChIKeyFCKADSFFAIYAPH-UHFFFAOYSA-N
MW289.74 g/mol
LogP4.32
Rot. Bonds4

About 4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile

4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile (PubChem CID 115956515) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
PubChem CID115956515
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
SMILESCc1cccc(CCl)c1OCc1ccc(C#N)cc1F
InChIInChI=1S/C16H13ClFNO/c1-11-3-2-4-13(8-17)16(11)20-10-14-6-5-12(9-19)7-15(14)18/h2-7H,8,10H2,1H3
InChIKeyFCKADSFFAIYAPH-UHFFFAOYSA-N
XLogP4.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 54.32
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

4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115951804
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796
4-[[2-(aminomethyl)-6-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 115952042
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
CID 102668801
4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile
CID 43324535
2-bromo-1-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzene
CID 112613290
1-chloro-2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzene
CID 112613291
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
1-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzene
CID 114850389
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
CID 28880567
[2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]methanamine
CID 112607529

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile (CID 115956515) is 4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile is Cc1cccc(CCl)c1OCc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile?
The InChIKey is FCKADSFFAIYAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c1-11-3-2-4-13(8-17)16(11)20-10-14-6-5-12(9-19)7-15(14)18/h2-7H,8,10H2,1H3.
What are the key properties of 4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile?
4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile has a molecular weight of 289.74 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 115956515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).