2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine

C13H23FN2 — CID 126687205

IUPAC2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine
SMILESC/C=C(C)/C(=C\C)C(C)/N=C(\CN)C(C)F
InChIInChI=1S/C13H23FN2/c1-6-9(3)12(7-2)11(5)16-13(8-15)10(4)14/h6-7,10-11H,8,15H2,1-5H3/b9-6+,12-7+,16-13+
InChIKeyOAAYTXUWAITJLO-CMYLUSQMSA-N
MW226.34 g/mol
LogP3.05
Rot. Bonds5

About 2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine

2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine (PubChem CID 126687205) has the molecular formula C13H23FN2 and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine.

Molecular Properties

Compound Name2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine
PubChem CID126687205
Molecular FormulaC13H23FN2
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC Name2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine
SMILESC/C=C(C)/C(=C\C)C(C)/N=C(\CN)C(C)F
InChIInChI=1S/C13H23FN2/c1-6-9(3)12(7-2)11(5)16-13(8-15)10(4)14/h6-7,10-11H,8,15H2,1-5H3/b9-6+,12-7+,16-13+
InChIKeyOAAYTXUWAITJLO-CMYLUSQMSA-N
XLogP3.05
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine
CID 123686606
ethane;(3Z,6E)-6-ethyl-9,9,9-trifluoro-2,5-dimethylidene-8-methyliminonona-3,6-dien-1-amine
CID 144306539
(3E,6E)-6-ethyl-4-fluoro-2,5-dimethylidene-8-methyliminonona-3,6-dien-1-amine
CID 144306564
N'-[(3Z,4Z,6E)-6-fluoro-4-methyl-3-propylideneocta-4,6-dien-2-yl]ethanimidamide
CID 155728926
(2S)-1-(5-fluoro-2H-indol-3-yl)propan-2-amine
CID 97300632
(2R)-1-(5-fluoro-2H-indol-3-yl)propan-2-amine
CID 97300633
2-[(2R)-5-fluoro-2-methyl-2H-indol-3-yl]ethanamine
CID 124467910
2-[(2S)-5-fluoro-2-methyl-2H-indol-3-yl]ethanamine
CID 124467911
(3Z,6E)-6-ethyl-9,9,9-trifluoro-2,5-dimethylidene-8-methyliminonona-3,6-dien-1-amine
CID 144306540
(3Z)-5-methyl-3-[(propan-2-ylideneamino)methyl]hepta-3,5-dien-2-imine
CID 123559099
(4E)-4,6-dimethyl-5-[(methylideneamino)methyl]hepta-4,6-dien-2-imine
CID 123656422
1-[(5Z,6E)-6-but-3-en-2-ylidene-5-propylidene-2-pyridinyl]propan-2-amine
CID 130394109

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine?
The IUPAC name of 2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine (CID 126687205) is 2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine.
What is the SMILES notation for 2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine?
The canonical SMILES for 2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine is C/C=C(C)/C(=C\C)C(C)/N=C(\CN)C(C)F.
What is the InChIKey of 2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine?
The InChIKey is OAAYTXUWAITJLO-CMYLUSQMSA-N. The full InChI is InChI=1S/C13H23FN2/c1-6-9(3)12(7-2)11(5)16-13(8-15)10(4)14/h6-7,10-11H,8,15H2,1-5H3/b9-6+,12-7+,16-13+.
What are the key properties of 2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine?
2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine has a molecular weight of 226.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3E)-3-ethylidene-4-methylhex-4-en-2-yl]imino-3-fluorobutan-1-amine is sourced from PubChem (CID 126687205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).