3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile

C18H18FNO — CID 43657444

IUPAC3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
SMILESCCC(C)(C)c1ccc(Oc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C18H18FNO/c1-4-18(2,3)14-6-8-15(9-7-14)21-17-10-5-13(12-20)11-16(17)19/h5-11H,4H2,1-3H3
InChIKeyZXTFKRIZERKXAG-UHFFFAOYSA-N
MW283.35 g/mol
LogP5.18
Rot. Bonds4

About 3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile

3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile (PubChem CID 43657444) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
PubChem CID43657444
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
SMILESCCC(C)(C)c1ccc(Oc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C18H18FNO/c1-4-18(2,3)14-6-8-15(9-7-14)21-17-10-5-13(12-20)11-16(17)19/h5-11H,4H2,1-3H3
InChIKeyZXTFKRIZERKXAG-UHFFFAOYSA-N
XLogP5.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.35
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]methanamine
CID 28966135
4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 22685806
1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one
CID 162250472
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile
CID 65362371
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
4-(4-cyano-2-fluorophenoxy)benzamide
CID 43657479

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile (CID 43657444) is 3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile is CCC(C)(C)c1ccc(Oc2ccc(C#N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile?
The InChIKey is ZXTFKRIZERKXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-4-18(2,3)14-6-8-15(9-7-14)21-17-10-5-13(12-20)11-16(17)19/h5-11H,4H2,1-3H3.
What are the key properties of 3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile?
3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile has a molecular weight of 283.35 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile is sourced from PubChem (CID 43657444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).