1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile

C13H14FN — CID 84777399

IUPAC1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile
SMILESCc1cc(C)c(C2(C#N)CC2)c(C)c1F
InChIInChI=1S/C13H14FN/c1-8-6-9(2)12(14)10(3)11(8)13(7-15)4-5-13/h6H,4-5H2,1-3H3
InChIKeySPHLICYENJXDJR-UHFFFAOYSA-N
MW203.26 g/mol
LogP3.31
Rot. Bonds1

About 1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile

1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile (PubChem CID 84777399) has the molecular formula C13H14FN and a molecular weight of 203.26 g/mol. Its IUPAC name is 1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile
PubChem CID84777399
Molecular FormulaC13H14FN
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Name1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile
SMILESCc1cc(C)c(C2(C#N)CC2)c(C)c1F
InChIInChI=1S/C13H14FN/c1-8-6-9(2)12(14)10(3)11(8)13(7-15)4-5-13/h6H,4-5H2,1-3H3
InChIKeySPHLICYENJXDJR-UHFFFAOYSA-N
XLogP3.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile (CID 84777399) is 1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile is Cc1cc(C)c(C2(C#N)CC2)c(C)c1F.
What is the InChIKey of 1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile?
The InChIKey is SPHLICYENJXDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN/c1-8-6-9(2)12(14)10(3)11(8)13(7-15)4-5-13/h6H,4-5H2,1-3H3.
What are the key properties of 1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile?
1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile has a molecular weight of 203.26 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 84777399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).