(2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine

C12H20F3NO — CID 162598029

IUPAC(2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine
SMILESC/C=C(\C=C/COC(F)(F)F)N(C)CCCC
InChIInChI=1S/C12H20F3NO/c1-4-6-9-16(3)11(5-2)8-7-10-17-12(13,14)15/h5,7-8H,4,6,9-10H2,1-3H3/b8-7-,11-5+
InChIKeyMFSLCCPTKKYAPV-LTCQKBRTSA-N
MW251.29 g/mol
LogP3.71
Rot. Bonds7

About (2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine

(2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine (PubChem CID 162598029) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is (2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine
PubChem CID162598029
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name(2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine
SMILESC/C=C(\C=C/COC(F)(F)F)N(C)CCCC
InChIInChI=1S/C12H20F3NO/c1-4-6-9-16(3)11(5-2)8-7-10-17-12(13,14)15/h5,7-8H,4,6,9-10H2,1-3H3/b8-7-,11-5+
InChIKeyMFSLCCPTKKYAPV-LTCQKBRTSA-N
XLogP3.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine?
The IUPAC name of (2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine (CID 162598029) is (2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine.
What is the SMILES notation for (2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine?
The canonical SMILES for (2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine is C/C=C(\C=C/COC(F)(F)F)N(C)CCCC.
What is the InChIKey of (2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine?
The InChIKey is MFSLCCPTKKYAPV-LTCQKBRTSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-4-6-9-16(3)11(5-2)8-7-10-17-12(13,14)15/h5,7-8H,4,6,9-10H2,1-3H3/b8-7-,11-5+.
What are the key properties of (2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine?
(2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine has a molecular weight of 251.29 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-butyl-N-methyl-6-(trifluoromethoxy)hexa-2,4-dien-3-amine is sourced from PubChem (CID 162598029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).