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

C16H18F3NO — CID 142550001

IUPAC(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
InChIInChI=1S/C16H18F3NO/c1-4-15(21-3)9-8-12(2)20-11-13-6-5-7-14(10-13)16(17,18)19/h4-10,20H,1,11H2,2-3H3/b12-8+,15-9+
InChIKeyNOASBFAJDHORKV-NVXXTVOZSA-N
MW297.32 g/mol
LogP4.42
Rot. Bonds6

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

(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine (PubChem CID 142550001) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is (2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine
PubChem CID142550001
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name(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
InChIInChI=1S/C16H18F3NO/c1-4-15(21-3)9-8-12(2)20-11-13-6-5-7-14(10-13)16(17,18)19/h4-10,20H,1,11H2,2-3H3/b12-8+,15-9+
InChIKeyNOASBFAJDHORKV-NVXXTVOZSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine (CID 142550001) is (2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine?
The canonical SMILES for (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.
What is the InChIKey of (2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine?
The InChIKey is NOASBFAJDHORKV-NVXXTVOZSA-N. The full InChI is InChI=1S/C16H18F3NO/c1-4-15(21-3)9-8-12(2)20-11-13-6-5-7-14(10-13)16(17,18)19/h4-10,20H,1,11H2,2-3H3/b12-8+,15-9+.
What are the key properties of (2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine?
(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine has a molecular weight of 297.32 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 142550001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).