4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile

C16H14FNO — CID 78952741

IUPAC4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile
SMILESCc1ccc(C)c(COc2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C16H14FNO/c1-11-3-4-12(2)14(7-11)10-19-15-6-5-13(9-18)16(17)8-15/h3-8H,10H2,1-2H3
InChIKeyMJIRAKYILLLSJG-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.89
Rot. Bonds3

About 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile

4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile (PubChem CID 78952741) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile
PubChem CID78952741
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile
SMILESCc1ccc(C)c(COc2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C16H14FNO/c1-11-3-4-12(2)14(7-11)10-19-15-6-5-13(9-18)16(17)8-15/h3-8H,10H2,1-2H3
InChIKeyMJIRAKYILLLSJG-UHFFFAOYSA-N
XLogP3.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
4-[(2,3-difluorophenyl)methoxy]-2-fluorobenzonitrile
CID 78952689
4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid
CID 107675339
4-[(5-chloro-2-methoxyphenyl)methoxy]-2-fluorobenzonitrile
CID 78952742
2-fluoro-4-[(2-formylphenyl)methoxy]benzonitrile
CID 123347008
2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460804
2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 78952632
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
4-[(2,5-dimethylphenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65470169
2-fluoro-4-(4-methoxybutoxy)benzonitrile
CID 115777010
2-[(4-tert-butylphenoxy)methyl]-1,4-dimethylbenzene
CID 60627982
2-fluoro-4-(1,3-thiazol-4-ylmethoxy)benzonitrile
CID 78952690

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile (CID 78952741) is 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile is Cc1ccc(C)c(COc2ccc(C#N)c(F)c2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile?
The InChIKey is MJIRAKYILLLSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO/c1-11-3-4-12(2)14(7-11)10-19-15-6-5-13(9-18)16(17)8-15/h3-8H,10H2,1-2H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile?
4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile has a molecular weight of 255.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 78952741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).