1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile

C15H17F2N — CID 65004007

IUPAC1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H17F2N/c1-3-14(4-2)8-15(9-14,10-18)11-5-12(16)7-13(17)6-11/h5-7H,3-4,8-9H2,1-2H3
InChIKeyYASXQLLTBXWMML-UHFFFAOYSA-N
MW249.30 g/mol
LogP4.33
Rot. Bonds3

About 1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile

1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile (PubChem CID 65004007) has the molecular formula C15H17F2N and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile
PubChem CID65004007
Molecular FormulaC15H17F2N
Molecular Weight249.30 g/mol
Exact Mass249.13
IUPAC Name1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H17F2N/c1-3-14(4-2)8-15(9-14,10-18)11-5-12(16)7-13(17)6-11/h5-7H,3-4,8-9H2,1-2H3
InChIKeyYASXQLLTBXWMML-UHFFFAOYSA-N
XLogP4.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile (CID 65004007) is 1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile is CCC1(CC)CC(C#N)(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile?
The InChIKey is YASXQLLTBXWMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N/c1-3-14(4-2)8-15(9-14,10-18)11-5-12(16)7-13(17)6-11/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile?
1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile has a molecular weight of 249.30 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65004007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).