5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile

C15H11ClFNO — CID 114012400

IUPAC5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(Cl)cc1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H11ClFNO/c1-10-2-4-13(16)7-15(10)19-9-11-3-5-14(17)12(6-11)8-18/h2-7H,9H2,1H3
InChIKeyCRVWRUQCCARKMF-UHFFFAOYSA-N
MW275.71 g/mol
LogP4.24
Rot. Bonds3

About 5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile

5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile (PubChem CID 114012400) has the molecular formula C15H11ClFNO and a molecular weight of 275.71 g/mol. Its IUPAC name is 5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
PubChem CID114012400
Molecular FormulaC15H11ClFNO
Molecular Weight275.71 g/mol
Exact Mass275.05
IUPAC Name5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(Cl)cc1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H11ClFNO/c1-10-2-4-13(16)7-15(10)19-9-11-3-5-14(17)12(6-11)8-18/h2-7H,9H2,1H3
InChIKeyCRVWRUQCCARKMF-UHFFFAOYSA-N
XLogP4.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107881454
5-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882586
5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107878012
[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
CID 107882689
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 107882715
2-fluoro-5-[(2-fluoro-3-pyridinyl)oxymethyl]benzonitrile
CID 107889224
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882638
2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile
CID 107882453

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile (CID 114012400) is 5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile is Cc1ccc(Cl)cc1OCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile?
The InChIKey is CRVWRUQCCARKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO/c1-10-2-4-13(16)7-15(10)19-9-11-3-5-14(17)12(6-11)8-18/h2-7H,9H2,1H3.
What are the key properties of 5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile?
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile has a molecular weight of 275.71 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 114012400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).