ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine

C28H52F3N5O — CID 171500010

IUPACethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine
SMILESC/N=C/C(=C\NCC(F)(F)F)c1ccn(C(C)C)n1.C1COCCN1.C=CCCCCCC(C)C.CC
InChIInChI=1S/C12H17F3N4.C10H20.C4H9NO.C2H6/c1-9(2)19-5-4-11(18-19)10(6-16-3)7-17-8-12(13,14)15;1-4-5-6-7-8-9-10(2)3;1-3-6-4-2-5-1;1-2/h4-7,9,17H,8H2,1-3H3;4,10H,1,5-9H2,2-3H3;5H,1-4H2;1-2H3/b10-7+,16-6+;;;
InChIKeyGKOIGXNADUTOTE-BLGPVJIRSA-N
MW531.75 g/mol
LogP7.07
Rot. Bonds11

About ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine

ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine (PubChem CID 171500010) has the molecular formula C28H52F3N5O and a molecular weight of 531.75 g/mol. Its IUPAC name is ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine.

Molecular Properties

Compound Nameethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine
PubChem CID171500010
Molecular FormulaC28H52F3N5O
Molecular Weight531.75 g/mol
Exact Mass531.41
IUPAC Nameethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine
SMILESC/N=C/C(=C\NCC(F)(F)F)c1ccn(C(C)C)n1.C1COCCN1.C=CCCCCCC(C)C.CC
InChIInChI=1S/C12H17F3N4.C10H20.C4H9NO.C2H6/c1-9(2)19-5-4-11(18-19)10(6-16-3)7-17-8-12(13,14)15;1-4-5-6-7-8-9-10(2)3;1-3-6-4-2-5-1;1-2/h4-7,9,17H,8H2,1-3H3;4,10H,1,5-9H2,2-3H3;5H,1-4H2;1-2H3/b10-7+,16-6+;;;
InChIKeyGKOIGXNADUTOTE-BLGPVJIRSA-N
XLogP7.07
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.75
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine?
The IUPAC name of ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine (CID 171500010) is ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine.
What is the SMILES notation for ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine?
The canonical SMILES for ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine is C/N=C/C(=C\NCC(F)(F)F)c1ccn(C(C)C)n1.C1COCCN1.C=CCCCCCC(C)C.CC.
What is the InChIKey of ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine?
The InChIKey is GKOIGXNADUTOTE-BLGPVJIRSA-N. The full InChI is InChI=1S/C12H17F3N4.C10H20.C4H9NO.C2H6/c1-9(2)19-5-4-11(18-19)10(6-16-3)7-17-8-12(13,14)15;1-4-5-6-7-8-9-10(2)3;1-3-6-4-2-5-1;1-2/h4-7,9,17H,8H2,1-3H3;4,10H,1,5-9H2,2-3H3;5H,1-4H2;1-2H3/b10-7+,16-6+;;;.
What are the key properties of ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine?
ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine has a molecular weight of 531.75 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-methylimino-2-(1-propan-2-ylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)prop-1-en-1-amine;8-methylnon-1-ene;morpholine is sourced from PubChem (CID 171500010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).