4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile

C18H18FNO — CID 43080958

IUPAC4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile
SMILESCCC(C)c1ccccc1OCc1ccc(C#N)cc1F
InChIInChI=1S/C18H18FNO/c1-3-13(2)16-6-4-5-7-18(16)21-12-15-9-8-14(11-20)10-17(15)19/h4-10,13H,3,12H2,1-2H3
InChIKeyXENMJIAVBIBLRH-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.79
Rot. Bonds5

About 4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile

4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile (PubChem CID 43080958) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile
PubChem CID43080958
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile
SMILESCCC(C)c1ccccc1OCc1ccc(C#N)cc1F
InChIInChI=1S/C18H18FNO/c1-3-13(2)16-6-4-5-7-18(16)21-12-15-9-8-14(11-20)10-17(15)19/h4-10,13H,3,12H2,1-2H3
InChIKeyXENMJIAVBIBLRH-UHFFFAOYSA-N
XLogP4.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43081608
2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903266
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479449
4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile
CID 102946583
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475
3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60800589
4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
CID 107665508
3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
CID 28880567
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile (CID 43080958) is 4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile is CCC(C)c1ccccc1OCc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile?
The InChIKey is XENMJIAVBIBLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-3-13(2)16-6-4-5-7-18(16)21-12-15-9-8-14(11-20)10-17(15)19/h4-10,13H,3,12H2,1-2H3.
What are the key properties of 4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile?
4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile has a molecular weight of 283.35 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 43080958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).