ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine

C15H26F3N — CID 144589102

IUPACethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C)C(F)(F)F)N(C)CCC(C)C.CC
InChIInChI=1S/C13H20F3N.C2H6/c1-10(2)8-9-17(5)12(4)7-6-11(3)13(14,15)16;1-2/h6-7,10H,3-4,8-9H2,1-2,5H3;1-2H3/b7-6-;
InChIKeyZUIMWVSTSWYIOJ-NAFXZHHSSA-N
MW277.37 g/mol
LogP5.18
Rot. Bonds6

About ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine

ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine (PubChem CID 144589102) has the molecular formula C15H26F3N and a molecular weight of 277.37 g/mol. Its IUPAC name is ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Nameethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine
PubChem CID144589102
Molecular FormulaC15H26F3N
Molecular Weight277.37 g/mol
Exact Mass277.20
IUPAC Nameethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C)C(F)(F)F)N(C)CCC(C)C.CC
InChIInChI=1S/C13H20F3N.C2H6/c1-10(2)8-9-17(5)12(4)7-6-11(3)13(14,15)16;1-2/h6-7,10H,3-4,8-9H2,1-2,5H3;1-2H3/b7-6-;
InChIKeyZUIMWVSTSWYIOJ-NAFXZHHSSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine?
The IUPAC name of ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine (CID 144589102) is ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine?
The canonical SMILES for ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine is C=C(/C=C\C(=C)C(F)(F)F)N(C)CCC(C)C.CC.
What is the InChIKey of ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine?
The InChIKey is ZUIMWVSTSWYIOJ-NAFXZHHSSA-N. The full InChI is InChI=1S/C13H20F3N.C2H6/c1-10(2)8-9-17(5)12(4)7-6-11(3)13(14,15)16;1-2/h6-7,10H,3-4,8-9H2,1-2,5H3;1-2H3/b7-6-;.
What are the key properties of ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine?
ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine has a molecular weight of 277.37 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-N-methyl-N-(3-methylbutyl)-5-(trifluoromethyl)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 144589102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).