ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine

C20H30F3NO — CID 171496797

IUPACethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
SMILESC=CC1=C(C(=C)/C(C)=C/C=C(\C)C(F)(F)F)CCOC1CNC.CC
InChIInChI=1S/C18H24F3NO.C2H6/c1-6-15-16(9-10-23-17(15)11-22-5)14(4)12(2)7-8-13(3)18(19,20)21;1-2/h6-8,17,22H,1,4,9-11H2,2-3,5H3;1-2H3/b12-7+,13-8+;
InChIKeyGJFRMZMMDYZFQM-PBBYLEHCSA-N
MW357.46 g/mol
LogP5.51
Rot. Bonds6

About ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine

ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine (PubChem CID 171496797) has the molecular formula C20H30F3NO and a molecular weight of 357.46 g/mol. Its IUPAC name is ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine.

Molecular Properties

Compound Nameethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
PubChem CID171496797
Molecular FormulaC20H30F3NO
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Nameethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
SMILESC=CC1=C(C(=C)/C(C)=C/C=C(\C)C(F)(F)F)CCOC1CNC.CC
InChIInChI=1S/C18H24F3NO.C2H6/c1-6-15-16(9-10-23-17(15)11-22-5)14(4)12(2)7-8-13(3)18(19,20)21;1-2/h6-8,17,22H,1,4,9-11H2,2-3,5H3;1-2H3/b12-7+,13-8+;
InChIKeyGJFRMZMMDYZFQM-PBBYLEHCSA-N
XLogP5.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(E)-2-fluoro-3-methylpent-1-enyl]-5-methyl-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 129015871
1-[(6S)-4,5-bis(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 134224607
(4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine
CID 142279471
1-[5-ethenyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 142279546
N-[[5-ethenyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]methyl]propan-1-amine
CID 145138560
(4S,6E)-3-methylidene-N-[2-[(2E)-2-methylpenta-2,4-dienoxy]ethyl]-6-(trifluoromethoxy)deca-6,9-dien-4-amine
CID 163422090
1-[5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 171496590
1-[5-ethenyl-4-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 171496629
1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 142279477
1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 171496798
N-propyl-2-(1,2,5,6-tetrahydronaphthalen-2-yloxy)hexan-1-amine
CID 70997088
1-[(4Z)-4-hexan-2-ylidene-3-propan-2-ylideneoxan-2-yl]-N-methylmethanamine
CID 129015945

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine?
The IUPAC name of ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine (CID 171496797) is ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine.
What is the SMILES notation for ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine?
The canonical SMILES for ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine is C=CC1=C(C(=C)/C(C)=C/C=C(\C)C(F)(F)F)CCOC1CNC.CC.
What is the InChIKey of ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine?
The InChIKey is GJFRMZMMDYZFQM-PBBYLEHCSA-N. The full InChI is InChI=1S/C18H24F3NO.C2H6/c1-6-15-16(9-10-23-17(15)11-22-5)14(4)12(2)7-8-13(3)18(19,20)21;1-2/h6-8,17,22H,1,4,9-11H2,2-3,5H3;1-2H3/b12-7+,13-8+;.
What are the key properties of ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine?
ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine has a molecular weight of 357.46 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-ethenyl-4-[(3E,5E)-7,7,7-trifluoro-3,6-dimethylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine is sourced from PubChem (CID 171496797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).