1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile

C11H9BrFN — CID 84804566

IUPAC1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile
SMILESCc1c(Br)ccc(F)c1C1(C#N)CC1
InChIInChI=1S/C11H9BrFN/c1-7-8(12)2-3-9(13)10(7)11(6-14)4-5-11/h2-3H,4-5H2,1H3
InChIKeyGEBSBAHQUWNJIL-UHFFFAOYSA-N
MW254.10 g/mol
LogP3.45
Rot. Bonds1

About 1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile

1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile (PubChem CID 84804566) has the molecular formula C11H9BrFN and a molecular weight of 254.10 g/mol. Its IUPAC name is 1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile
PubChem CID84804566
Molecular FormulaC11H9BrFN
Molecular Weight254.10 g/mol
Exact Mass252.99
IUPAC Name1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile
SMILESCc1c(Br)ccc(F)c1C1(C#N)CC1
InChIInChI=1S/C11H9BrFN/c1-7-8(12)2-3-9(13)10(7)11(6-14)4-5-11/h2-3H,4-5H2,1H3
InChIKeyGEBSBAHQUWNJIL-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.10
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile (CID 84804566) is 1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile is Cc1c(Br)ccc(F)c1C1(C#N)CC1.
What is the InChIKey of 1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile?
The InChIKey is GEBSBAHQUWNJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN/c1-7-8(12)2-3-9(13)10(7)11(6-14)4-5-11/h2-3H,4-5H2,1H3.
What are the key properties of 1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile?
1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile has a molecular weight of 254.10 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 84804566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).