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

C18H24F3NO — CID 171496798

IUPAC1-[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
InChIInChI=1S/C18H24F3NO/c1-6-15-16(9-10-23-17(15)11-22-5)14(4)12(2)7-8-13(3)18(19,20)21/h6-8,17,22H,1,4,9-11H2,2-3,5H3/b12-7+,13-8+
InChIKeyYHVIIHUONJCJKE-INOXDZRUSA-N
MW327.39 g/mol
LogP4.49
Rot. Bonds6

About 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

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 171496798) has the molecular formula C18H24F3NO and a molecular weight of 327.39 g/mol. Its IUPAC name is 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 Name1-[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 CID171496798
Molecular FormulaC18H24F3NO
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name1-[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
InChIInChI=1S/C18H24F3NO/c1-6-15-16(9-10-23-17(15)11-22-5)14(4)12(2)7-8-13(3)18(19,20)21/h6-8,17,22H,1,4,9-11H2,2-3,5H3/b12-7+,13-8+
InChIKeyYHVIIHUONJCJKE-INOXDZRUSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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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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
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
1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 142279477
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 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 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) is 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 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 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.
What is the InChIKey of 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 YHVIIHUONJCJKE-INOXDZRUSA-N. The full InChI is InChI=1S/C18H24F3NO/c1-6-15-16(9-10-23-17(15)11-22-5)14(4)12(2)7-8-13(3)18(19,20)21/h6-8,17,22H,1,4,9-11H2,2-3,5H3/b12-7+,13-8+.
What are the key properties of 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?
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 327.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 171496798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).