2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine

C17H27FN2 — CID 167030789

IUPAC2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine
SMILESC=C(/N=C(\C)C(C)(C)F)C1=CC=C(CCN)CC1CC
InChIInChI=1S/C17H27FN2/c1-6-15-11-14(9-10-19)7-8-16(15)12(2)20-13(3)17(4,5)18/h7-8,15H,2,6,9-11,19H2,1,3-5H3/b20-13+
InChIKeyOILIJEKKNVGOHT-DEDYPNTBSA-N
MW278.42 g/mol
LogP4.34
Rot. Bonds6

About 2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine

2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine (PubChem CID 167030789) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine.

Molecular Properties

Compound Name2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine
PubChem CID167030789
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC Name2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine
SMILESC=C(/N=C(\C)C(C)(C)F)C1=CC=C(CCN)CC1CC
InChIInChI=1S/C17H27FN2/c1-6-15-11-14(9-10-19)7-8-16(15)12(2)20-13(3)17(4,5)18/h7-8,15H,2,6,9-11,19H2,1,3-5H3/b20-13+
InChIKeyOILIJEKKNVGOHT-DEDYPNTBSA-N
XLogP4.34
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine?
The IUPAC name of 2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine (CID 167030789) is 2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine.
What is the SMILES notation for 2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine?
The canonical SMILES for 2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine is C=C(/N=C(\C)C(C)(C)F)C1=CC=C(CCN)CC1CC.
What is the InChIKey of 2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine?
The InChIKey is OILIJEKKNVGOHT-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H27FN2/c1-6-15-11-14(9-10-19)7-8-16(15)12(2)20-13(3)17(4,5)18/h7-8,15H,2,6,9-11,19H2,1,3-5H3/b20-13+.
What are the key properties of 2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine?
2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine has a molecular weight of 278.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-4-[1-[(3-fluoro-3-methylbutan-2-ylidene)amino]ethenyl]cyclohexa-1,3-dien-1-yl]ethanamine is sourced from PubChem (CID 167030789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).