(2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine

C23H34FN — CID 164612703

IUPAC(2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCc1ccc(F)cc1
InChIInChI=1S/C23H34FN/c1-19(2)7-5-8-20(3)9-6-10-21(4)15-17-25-18-16-22-11-13-23(24)14-12-22/h7,9,11-15,25H,5-6,8,10,16-18H2,1-4H3/b20-9+,21-15+
InChIKeyBXJRIZLAENLUEW-TVGRKTJDSA-N
MW343.53 g/mol
LogP6.38
Rot. Bonds11

About (2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine

(2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine (PubChem CID 164612703) has the molecular formula C23H34FN and a molecular weight of 343.53 g/mol. Its IUPAC name is (2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine.

Molecular Properties

Compound Name(2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
PubChem CID164612703
Molecular FormulaC23H34FN
Molecular Weight343.53 g/mol
Exact Mass343.27
IUPAC Name(2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCc1ccc(F)cc1
InChIInChI=1S/C23H34FN/c1-19(2)7-5-8-20(3)9-6-10-21(4)15-17-25-18-16-22-11-13-23(24)14-12-22/h7,9,11-15,25H,5-6,8,10,16-18H2,1-4H3/b20-9+,21-15+
InChIKeyBXJRIZLAENLUEW-TVGRKTJDSA-N
XLogP6.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.53
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
The IUPAC name of (2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine (CID 164612703) is (2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine.
What is the SMILES notation for (2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
The canonical SMILES for (2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCc1ccc(F)cc1.
What is the InChIKey of (2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
The InChIKey is BXJRIZLAENLUEW-TVGRKTJDSA-N. The full InChI is InChI=1S/C23H34FN/c1-19(2)7-5-8-20(3)9-6-10-21(4)15-17-25-18-16-22-11-13-23(24)14-12-22/h7,9,11-15,25H,5-6,8,10,16-18H2,1-4H3/b20-9+,21-15+.
What are the key properties of (2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
(2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine has a molecular weight of 343.53 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-N-[2-(4-fluorophenyl)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine is sourced from PubChem (CID 164612703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).