heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine

C23H34F3NO — CID 142550000

IUPACheptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(/C)NCc1cccc(C(F)(F)F)c1)OC.CCCCCCC
InChIInChI=1S/C16H18F3NO.C7H16/c1-4-15(21-3)9-8-12(2)20-11-13-6-5-7-14(10-13)16(17,18)19;1-3-5-7-6-4-2/h4-10,20H,1,11H2,2-3H3;3-7H2,1-2H3/b12-8+,15-9+;
InChIKeyYDQNGWPWSDJDLF-PJXZWULRSA-N
MW397.53 g/mol
LogP7.39
Rot. Bonds10

About heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine

heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine (PubChem CID 142550000) has the molecular formula C23H34F3NO and a molecular weight of 397.53 g/mol. Its IUPAC name is heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Nameheptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine
PubChem CID142550000
Molecular FormulaC23H34F3NO
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Nameheptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(/C)NCc1cccc(C(F)(F)F)c1)OC.CCCCCCC
InChIInChI=1S/C16H18F3NO.C7H16/c1-4-15(21-3)9-8-12(2)20-11-13-6-5-7-14(10-13)16(17,18)19;1-3-5-7-6-4-2/h4-10,20H,1,11H2,2-3H3;3-7H2,1-2H3/b12-8+,15-9+;
InChIKeyYDQNGWPWSDJDLF-PJXZWULRSA-N
XLogP7.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine?
The IUPAC name of heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine (CID 142550000) is heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine.
What is the SMILES notation for heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine?
The canonical SMILES for heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine is C=C/C(=C\C=C(/C)NCc1cccc(C(F)(F)F)c1)OC.CCCCCCC.
What is the InChIKey of heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine?
The InChIKey is YDQNGWPWSDJDLF-PJXZWULRSA-N. The full InChI is InChI=1S/C16H18F3NO.C7H16/c1-4-15(21-3)9-8-12(2)20-11-13-6-5-7-14(10-13)16(17,18)19;1-3-5-7-6-4-2/h4-10,20H,1,11H2,2-3H3;3-7H2,1-2H3/b12-8+,15-9+;.
What are the key properties of heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine?
heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine has a molecular weight of 397.53 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 142550000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).