(3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine

C14H20F3NO2 — CID 142994928

IUPAC(3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine
SMILESC=C/C(=C\C=C/C)C(COC)NC(C1CO1)C(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-4-6-7-10(5-2)11(8-19-3)18-13(12-9-20-12)14(15,16)17/h4-7,11-13,18H,2,8-9H2,1,3H3/b6-4-,10-7+
InChIKeyTZGLJJZEZYBJTD-BSAFSDHNSA-N
MW291.31 g/mol
LogP2.61
Rot. Bonds8

About (3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine

(3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine (PubChem CID 142994928) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is (3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine.

Molecular Properties

Compound Name(3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine
PubChem CID142994928
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name(3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine
SMILESC=C/C(=C\C=C/C)C(COC)NC(C1CO1)C(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-4-6-7-10(5-2)11(8-19-3)18-13(12-9-20-12)14(15,16)17/h4-7,11-13,18H,2,8-9H2,1,3H3/b6-4-,10-7+
InChIKeyTZGLJJZEZYBJTD-BSAFSDHNSA-N
XLogP2.61
TPSA33.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5Z)-3-ethenyl-1-methoxyhepta-3,5-dien-2-yl]pyrrolidin-2-one
CID 143373088
(2R,3E,5Z)-3-ethenyl-2-methylhepta-3,5-dien-1-amine
CID 88880590
(2R)-2-[(2R)-1-methoxypropan-2-yl]oxirane
CID 123779064
ethane;(3Z,5Z)-3-propan-2-ylhepta-1,3,5-triene
CID 142182203
(4E,6Z)-4-ethenyl-2-methylocta-1,4,6-trien-3-amine
CID 145148442
2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]oxirane
CID 89283730
ethane;(3E,5Z)-3-ethenylhepta-3,5-dien-2-ol
CID 143979742
N-(1-methoxyhexa-2,4-dien-2-yl)methanimine
CID 123372368
4-ethenyl-3-morpholin-4-ylocta-4,6-dien-1-amine
CID 91378889
(3S,5S)-5-[(1R)-1-hydroxy-2-methoxyethyl]oxolan-3-ol
CID 154474298
[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycyclobutane
CID 178055171
ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine?
The IUPAC name of (3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine (CID 142994928) is (3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine.
What is the SMILES notation for (3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine?
The canonical SMILES for (3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine is C=C/C(=C\C=C/C)C(COC)NC(C1CO1)C(F)(F)F.
What is the InChIKey of (3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine?
The InChIKey is TZGLJJZEZYBJTD-BSAFSDHNSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-4-6-7-10(5-2)11(8-19-3)18-13(12-9-20-12)14(15,16)17/h4-7,11-13,18H,2,8-9H2,1,3H3/b6-4-,10-7+.
What are the key properties of (3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine?
(3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine has a molecular weight of 291.31 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-ethenyl-1-methoxy-N-[2,2,2-trifluoro-1-(oxiran-2-yl)ethyl]hepta-3,5-dien-2-amine is sourced from PubChem (CID 142994928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).