2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile

C11H11BrFNO — CID 84809487

IUPAC2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1cc(Br)c(F)cc1C(C)(C)C#N
InChIInChI=1S/C11H11BrFNO/c1-11(2,6-14)7-4-9(13)8(12)5-10(7)15-3/h4-5H,1-3H3
InChIKeyKIUKGXYCZJWOPH-UHFFFAOYSA-N
MW272.12 g/mol
LogP3.40
Rot. Bonds2

About 2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile

2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile (PubChem CID 84809487) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile
PubChem CID84809487
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC Name2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1cc(Br)c(F)cc1C(C)(C)C#N
InChIInChI=1S/C11H11BrFNO/c1-11(2,6-14)7-4-9(13)8(12)5-10(7)15-3/h4-5H,1-3H3
InChIKeyKIUKGXYCZJWOPH-UHFFFAOYSA-N
XLogP3.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile
CID 84814483
methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate
CID 171798033
1-bromo-2,4-difluoro-5-methoxybenzene
CID 68809379
4-bromo-5-fluoro-2-methoxyphenol;formaldehyde
CID 174569223
1-bromo-2,4-difluoro-5-methoxybenzene;1,5-dibromo-2,4-difluorobenzene
CID 160948339
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
2-(3-fluoro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82075819
2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile
CID 84810763
2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile
CID 84791704
2-(2-fluoro-4-hydroxy-6-methoxyphenyl)-2-methylpropanenitrile
CID 84780469
2-(4-methoxy-2-methylsulfanylphenyl)-2-methylpropanenitrile
CID 84788203
1-tert-butyl-5-fluoro-2,4-dimethoxybenzene
CID 148903890

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile (CID 84809487) is 2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile is COc1cc(Br)c(F)cc1C(C)(C)C#N.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile?
The InChIKey is KIUKGXYCZJWOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO/c1-11(2,6-14)7-4-9(13)8(12)5-10(7)15-3/h4-5H,1-3H3.
What are the key properties of 2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile?
2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile has a molecular weight of 272.12 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84809487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).