ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine

C9H14F3N — CID 142067132

IUPACethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine
SMILESC=C(C)/C=N/C(=C)C(F)(F)F.CC
InChIInChI=1S/C7H8F3N.C2H6/c1-5(2)4-11-6(3)7(8,9)10;1-2/h4H,1,3H2,2H3;1-2H3/b11-4+;
InChIKeyCOQITUPLQFLUHX-SODSUQDMSA-N
MW193.21 g/mol
LogP3.74
Rot. Bonds2

About ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine

ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine (PubChem CID 142067132) has the molecular formula C9H14F3N and a molecular weight of 193.21 g/mol. Its IUPAC name is ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine.

Molecular Properties

Compound Nameethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine
PubChem CID142067132
Molecular FormulaC9H14F3N
Molecular Weight193.21 g/mol
Exact Mass193.11
IUPAC Nameethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine
SMILESC=C(C)/C=N/C(=C)C(F)(F)F.CC
InChIInChI=1S/C7H8F3N.C2H6/c1-5(2)4-11-6(3)7(8,9)10;1-2/h4H,1,3H2,2H3;1-2H3/b11-4+;
InChIKeyCOQITUPLQFLUHX-SODSUQDMSA-N
XLogP3.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine?
The IUPAC name of ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine (CID 142067132) is ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine.
What is the SMILES notation for ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine?
The canonical SMILES for ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine is C=C(C)/C=N/C(=C)C(F)(F)F.CC.
What is the InChIKey of ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine?
The InChIKey is COQITUPLQFLUHX-SODSUQDMSA-N. The full InChI is InChI=1S/C7H8F3N.C2H6/c1-5(2)4-11-6(3)7(8,9)10;1-2/h4H,1,3H2,2H3;1-2H3/b11-4+;.
What are the key properties of ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine?
ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine has a molecular weight of 193.21 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)prop-2-en-1-imine is sourced from PubChem (CID 142067132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).