2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane

C14H24F2N2 — CID 145394690

IUPAC2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane
SMILESCC.N#CCC1CCC(NC2CC(F)(F)C2)CC1
InChIInChI=1S/C12H18F2N2.C2H6/c13-12(14)7-11(8-12)16-10-3-1-9(2-4-10)5-6-15;1-2/h9-11,16H,1-5,7-8H2;1-2H3
InChIKeyYBQTUSAKGHCTAY-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.87
Rot. Bonds3

About 2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane

2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane (PubChem CID 145394690) has the molecular formula C14H24F2N2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane.

Molecular Properties

Compound Name2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane
PubChem CID145394690
Molecular FormulaC14H24F2N2
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane
SMILESCC.N#CCC1CCC(NC2CC(F)(F)C2)CC1
InChIInChI=1S/C12H18F2N2.C2H6/c13-12(14)7-11(8-12)16-10-3-1-9(2-4-10)5-6-15;1-2/h9-11,16H,1-5,7-8H2;1-2H3
InChIKeyYBQTUSAKGHCTAY-UHFFFAOYSA-N
XLogP3.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane?
The IUPAC name of 2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane (CID 145394690) is 2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane.
What is the SMILES notation for 2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane?
The canonical SMILES for 2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane is CC.N#CCC1CCC(NC2CC(F)(F)C2)CC1.
What is the InChIKey of 2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane?
The InChIKey is YBQTUSAKGHCTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2.C2H6/c13-12(14)7-11(8-12)16-10-3-1-9(2-4-10)5-6-15;1-2/h9-11,16H,1-5,7-8H2;1-2H3.
What are the key properties of 2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane?
2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane has a molecular weight of 258.36 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]acetonitrile;ethane is sourced from PubChem (CID 145394690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).