ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine

C16H29F3N2 — CID 166552581

IUPACethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine
SMILESC=C/C(=C(\C)N=C)N1CCC(C(F)(F)F)CC1.CC.CC
InChIInChI=1S/C12H17F3N2.2C2H6/c1-4-11(9(2)16-3)17-7-5-10(6-8-17)12(13,14)15;2*1-2/h4,10H,1,3,5-8H2,2H3;2*1-2H3/b11-9-;;
InChIKeyMRTFZPPFQFFZBT-WSELPHFCSA-N
MW306.42 g/mol
LogP5.43
Rot. Bonds3

About ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine

ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine (PubChem CID 166552581) has the molecular formula C16H29F3N2 and a molecular weight of 306.42 g/mol. Its IUPAC name is ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine
PubChem CID166552581
Molecular FormulaC16H29F3N2
Molecular Weight306.42 g/mol
Exact Mass306.23
IUPAC Nameethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine
SMILESC=C/C(=C(\C)N=C)N1CCC(C(F)(F)F)CC1.CC.CC
InChIInChI=1S/C12H17F3N2.2C2H6/c1-4-11(9(2)16-3)17-7-5-10(6-8-17)12(13,14)15;2*1-2/h4,10H,1,3,5-8H2,2H3;2*1-2H3/b11-9-;;
InChIKeyMRTFZPPFQFFZBT-WSELPHFCSA-N
XLogP5.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.42
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine?
The IUPAC name of ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine (CID 166552581) is ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine.
What is the SMILES notation for ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine?
The canonical SMILES for ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine is C=C/C(=C(\C)N=C)N1CCC(C(F)(F)F)CC1.CC.CC.
What is the InChIKey of ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine?
The InChIKey is MRTFZPPFQFFZBT-WSELPHFCSA-N. The full InChI is InChI=1S/C12H17F3N2.2C2H6/c1-4-11(9(2)16-3)17-7-5-10(6-8-17)12(13,14)15;2*1-2/h4,10H,1,3,5-8H2,2H3;2*1-2H3/b11-9-;;.
What are the key properties of ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine?
ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine has a molecular weight of 306.42 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2Z)-3-[4-(trifluoromethyl)piperidin-1-yl]penta-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 166552581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).