1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile

C14H15F2N — CID 116992089

IUPAC1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile
SMILESCC(C)C(F)(F)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C14H15F2N/c1-10(2)14(15,16)12-5-3-11(4-6-12)13(9-17)7-8-13/h3-6,10H,7-8H2,1-2H3
InChIKeyOQIMNLYHNHYRTE-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.99
Rot. Bonds3

About 1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile

1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 116992089) has the molecular formula C14H15F2N and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile
PubChem CID116992089
Molecular FormulaC14H15F2N
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile
SMILESCC(C)C(F)(F)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C14H15F2N/c1-10(2)14(15,16)12-5-3-11(4-6-12)13(9-17)7-8-13/h3-6,10H,7-8H2,1-2H3
InChIKeyOQIMNLYHNHYRTE-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile (CID 116992089) is 1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile is CC(C)C(F)(F)c1ccc(C2(C#N)CC2)cc1.
What is the InChIKey of 1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is OQIMNLYHNHYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N/c1-10(2)14(15,16)12-5-3-11(4-6-12)13(9-17)7-8-13/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile?
1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 235.28 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116992089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).