1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile

C12H11F2N — CID 116842312

IUPAC1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)CC1(C#N)c1ccc(F)cc1F
InChIInChI=1S/C12H11F2N/c1-11(2)6-12(11,7-15)9-4-3-8(13)5-10(9)14/h3-5H,6H2,1-2H3
InChIKeyWXEVSANVRSXGSB-UHFFFAOYSA-N
MW207.22 g/mol
LogP3.16
Rot. Bonds1

About 1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile

1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 116842312) has the molecular formula C12H11F2N and a molecular weight of 207.22 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID116842312
Molecular FormulaC12H11F2N
Molecular Weight207.22 g/mol
Exact Mass207.09
IUPAC Name1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)CC1(C#N)c1ccc(F)cc1F
InChIInChI=1S/C12H11F2N/c1-11(2)6-12(11,7-15)9-4-3-8(13)5-10(9)14/h3-5H,6H2,1-2H3
InChIKeyWXEVSANVRSXGSB-UHFFFAOYSA-N
XLogP3.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile (CID 116842312) is 1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile is CC1(C)CC1(C#N)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is WXEVSANVRSXGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N/c1-11(2)6-12(11,7-15)9-4-3-8(13)5-10(9)14/h3-5H,6H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 207.22 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 116842312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).