1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile

C11H13F3N2 — CID 139612166

IUPAC1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile
SMILESCC(NCC(F)(F)F)C1(C#N)C=CC=CC1
InChIInChI=1S/C11H13F3N2/c1-9(16-8-11(12,13)14)10(7-15)5-3-2-4-6-10/h2-5,9,16H,6,8H2,1H3
InChIKeyKBDOSRZNKMGUSU-UHFFFAOYSA-N
MW230.23 g/mol
LogP2.55
Rot. Bonds3

About 1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile

1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 139612166) has the molecular formula C11H13F3N2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID139612166
Molecular FormulaC11H13F3N2
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile
SMILESCC(NCC(F)(F)F)C1(C#N)C=CC=CC1
InChIInChI=1S/C11H13F3N2/c1-9(16-8-11(12,13)14)10(7-15)5-3-2-4-6-10/h2-5,9,16H,6,8H2,1H3
InChIKeyKBDOSRZNKMGUSU-UHFFFAOYSA-N
XLogP2.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile (CID 139612166) is 1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile is CC(NCC(F)(F)F)C1(C#N)C=CC=CC1.
What is the InChIKey of 1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is KBDOSRZNKMGUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2/c1-9(16-8-11(12,13)14)10(7-15)5-3-2-4-6-10/h2-5,9,16H,6,8H2,1H3.
What are the key properties of 1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile?
1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 230.23 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 139612166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).