4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile

C26H22F2N2O2 — CID 156508177

IUPAC4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
SMILESCC(C)(C)c1cc(COc2ccc(C#N)cc2F)cc(COc2ccc(C#N)cc2F)c1
InChIInChI=1S/C26H22F2N2O2/c1-26(2,3)21-9-19(15-31-24-6-4-17(13-29)11-22(24)27)8-20(10-21)16-32-25-7-5-18(14-30)12-23(25)28/h4-12H,15-16H2,1-3H3
InChIKeyBJKBKVYOHSRUQT-UHFFFAOYSA-N
MW432.47 g/mol
LogP6.16
Rot. Bonds6

About 4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile

4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile (PubChem CID 156508177) has the molecular formula C26H22F2N2O2 and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
PubChem CID156508177
Molecular FormulaC26H22F2N2O2
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
SMILESCC(C)(C)c1cc(COc2ccc(C#N)cc2F)cc(COc2ccc(C#N)cc2F)c1
InChIInChI=1S/C26H22F2N2O2/c1-26(2,3)21-9-19(15-31-24-6-4-17(13-29)11-22(24)27)8-20(10-21)16-32-25-7-5-18(14-30)12-23(25)28/h4-12H,15-16H2,1-3H3
InChIKeyBJKBKVYOHSRUQT-UHFFFAOYSA-N
XLogP6.16
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorobenzonitrile
CID 107667707
3-fluoro-4-(furan-3-ylmethoxy)benzonitrile
CID 107670468
4-[(5-ethylthiophen-2-yl)methoxy]-3-fluorobenzonitrile
CID 107670432
4-[(2,6-dimethylphenyl)methoxy]-3-fluorobenzonitrile
CID 103792189
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 107670429
4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile
CID 155087139
4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
CID 43237648
4-[[4-(aminomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107686277
2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
CID 175756019

Frequently Asked Questions

What is the IUPAC name of 4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile (CID 156508177) is 4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile is CC(C)(C)c1cc(COc2ccc(C#N)cc2F)cc(COc2ccc(C#N)cc2F)c1.
What is the InChIKey of 4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile?
The InChIKey is BJKBKVYOHSRUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O2/c1-26(2,3)21-9-19(15-31-24-6-4-17(13-29)11-22(24)27)8-20(10-21)16-32-25-7-5-18(14-30)12-23(25)28/h4-12H,15-16H2,1-3H3.
What are the key properties of 4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile?
4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile has a molecular weight of 432.47 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 156508177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).