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

C13H23F3N2 — CID 145395024

IUPACethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile
SMILESCC.N#CCC1CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2.C2H6/c12-11(13,14)6-8-16-10-3-1-9(2-4-10)5-7-15;1-2/h9-10,16H,1-6,8H2;1-2H3
InChIKeyVDTKKEFMVGPXID-UHFFFAOYSA-N
MW264.33 g/mol
LogP4.03
Rot. Bonds4

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

ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile (PubChem CID 145395024) has the molecular formula C13H23F3N2 and a molecular weight of 264.33 g/mol. Its IUPAC name is ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile
PubChem CID145395024
Molecular FormulaC13H23F3N2
Molecular Weight264.33 g/mol
Exact Mass264.18
IUPAC Nameethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile
SMILESCC.N#CCC1CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2.C2H6/c12-11(13,14)6-8-16-10-3-1-9(2-4-10)5-7-15;1-2/h9-10,16H,1-6,8H2;1-2H3
InChIKeyVDTKKEFMVGPXID-UHFFFAOYSA-N
XLogP4.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile?
The IUPAC name of ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile (CID 145395024) is ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile.
What is the SMILES notation for ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile?
The canonical SMILES for ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile is CC.N#CCC1CCC(NCCC(F)(F)F)CC1.
What is the InChIKey of ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile?
The InChIKey is VDTKKEFMVGPXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2.C2H6/c12-11(13,14)6-8-16-10-3-1-9(2-4-10)5-7-15;1-2/h9-10,16H,1-6,8H2;1-2H3.
What are the key properties of ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile?
ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile has a molecular weight of 264.33 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile is sourced from PubChem (CID 145395024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).