1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine

C27H37FN2 — CID 177342864

IUPAC1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine
SMILESC=C(CCCCc1c(CC)cccc1C(C)(N)F)/N=C(\C)c1cc(C)c(C)cc1C
InChIInChI=1S/C27H37FN2/c1-8-23-13-11-15-26(27(7,28)29)24(23)14-10-9-12-21(5)30-22(6)25-17-19(3)18(2)16-20(25)4/h11,13,15-17H,5,8-10,12,14,29H2,1-4,6-7H3/b30-22+
InChIKeyTXKFGVCUGASGNK-JBASAIQMSA-N
MW408.61 g/mol
LogP7.01
Rot. Bonds9

About 1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine

1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine (PubChem CID 177342864) has the molecular formula C27H37FN2 and a molecular weight of 408.61 g/mol. Its IUPAC name is 1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine.

Molecular Properties

Compound Name1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine
PubChem CID177342864
Molecular FormulaC27H37FN2
Molecular Weight408.61 g/mol
Exact Mass408.29
IUPAC Name1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine
SMILESC=C(CCCCc1c(CC)cccc1C(C)(N)F)/N=C(\C)c1cc(C)c(C)cc1C
InChIInChI=1S/C27H37FN2/c1-8-23-13-11-15-26(27(7,28)29)24(23)14-10-9-12-21(5)30-22(6)25-17-19(3)18(2)16-20(25)4/h11,13,15-17H,5,8-10,12,14,29H2,1-4,6-7H3/b30-22+
InChIKeyTXKFGVCUGASGNK-JBASAIQMSA-N
XLogP7.01
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine?
The IUPAC name of 1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine (CID 177342864) is 1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine.
What is the SMILES notation for 1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine?
The canonical SMILES for 1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine is C=C(CCCCc1c(CC)cccc1C(C)(N)F)/N=C(\C)c1cc(C)c(C)cc1C.
What is the InChIKey of 1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine?
The InChIKey is TXKFGVCUGASGNK-JBASAIQMSA-N. The full InChI is InChI=1S/C27H37FN2/c1-8-23-13-11-15-26(27(7,28)29)24(23)14-10-9-12-21(5)30-22(6)25-17-19(3)18(2)16-20(25)4/h11,13,15-17H,5,8-10,12,14,29H2,1-4,6-7H3/b30-22+.
What are the key properties of 1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine?
1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine has a molecular weight of 408.61 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[5-[1-(2,4,5-trimethylphenyl)ethylideneamino]hex-5-enyl]phenyl]-1-fluoroethanamine is sourced from PubChem (CID 177342864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).