2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile

C17H15BrFNO — CID 107534322

IUPAC2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile
SMILESCC(C)(C)c1cccc(Oc2ccc(C#N)c(Br)c2F)c1
InChIInChI=1S/C17H15BrFNO/c1-17(2,3)12-5-4-6-13(9-12)21-14-8-7-11(10-20)15(18)16(14)19/h4-9H,1-3H3
InChIKeyNBKVKBVXQJFTQU-UHFFFAOYSA-N
MW348.22 g/mol
LogP5.55
Rot. Bonds2

About 2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile

2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile (PubChem CID 107534322) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile
PubChem CID107534322
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile
SMILESCC(C)(C)c1cccc(Oc2ccc(C#N)c(Br)c2F)c1
InChIInChI=1S/C17H15BrFNO/c1-17(2,3)12-5-4-6-13(9-12)21-14-8-7-11(10-20)15(18)16(14)19/h4-9H,1-3H3
InChIKeyNBKVKBVXQJFTQU-UHFFFAOYSA-N
XLogP5.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.22
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(3-tert-butylphenoxy)benzonitrile
CID 114891014
2-amino-3-(3-tert-butylphenoxy)benzonitrile
CID 104717204
2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 107534253
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
CID 107672641
2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile
CID 107534343
2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile
CID 107657981
5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline
CID 66111747
5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 86697024
2-bromo-3-fluoro-4-(1-propylpyrazol-4-yl)oxybenzonitrile
CID 107534446
4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile
CID 107537476
4-(2-fluoro-3-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 107658030
3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide
CID 82787330

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile (CID 107534322) is 2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile is CC(C)(C)c1cccc(Oc2ccc(C#N)c(Br)c2F)c1.
What is the InChIKey of 2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile?
The InChIKey is NBKVKBVXQJFTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-17(2,3)12-5-4-6-13(9-12)21-14-8-7-11(10-20)15(18)16(14)19/h4-9H,1-3H3.
What are the key properties of 2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile?
2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile has a molecular weight of 348.22 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107534322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).