N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride

C13H22FN3 — CID 126598647

IUPACN-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride
SMILES[H]/N=C(C)/C(N)=C(CC(C)C(C)C=C)\N=C(/C)F
InChIInChI=1S/C13H22FN3/c1-6-8(2)9(3)7-12(17-11(5)14)13(16)10(4)15/h6,8-9,15H,1,7,16H2,2-5H3/b13-12+,15-10+,17-11+
InChIKeyFDPKDBMVTNCZNU-OCKJXOKZSA-N
MW239.34 g/mol
LogP3.43
Rot. Bonds6

About N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride

N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride (PubChem CID 126598647) has the molecular formula C13H22FN3 and a molecular weight of 239.34 g/mol. Its IUPAC name is N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride.

Molecular Properties

Compound NameN-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride
PubChem CID126598647
Molecular FormulaC13H22FN3
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC NameN-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride
SMILES[H]/N=C(C)/C(N)=C(CC(C)C(C)C=C)\N=C(/C)F
InChIInChI=1S/C13H22FN3/c1-6-8(2)9(3)7-12(17-11(5)14)13(16)10(4)15/h6,8-9,15H,1,7,16H2,2-5H3/b13-12+,15-10+,17-11+
InChIKeyFDPKDBMVTNCZNU-OCKJXOKZSA-N
XLogP3.43
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-2-[(3-ethyl-6-fluorohexan-2-ylidene)amino]-8-methylcycloocta-2,4-dien-1-imine
CID 91082091
[3,5-Dimethyl-4-(trifluoromethyl)-2,3,4,5-tetrahydroazocin-8-yl]methanamine
CID 123722045
N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl chloride
CID 126598650
(3E)-7-ethyl-4-(ethylideneamino)-2-imino-6-methylnona-3,8-dien-3-amine
CID 146366968
(3E)-4-(ethylideneamino)-2-imino-6,7-dimethylnona-3,8-dien-3-amine
CID 146367004
(3E,8E)-4-(ethylideneamino)-2-imino-6-methyldeca-3,8-dien-3-amine
CID 146635344

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride?
The IUPAC name of N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride (CID 126598647) is N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride.
What is the SMILES notation for N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride?
The canonical SMILES for N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride is [H]/N=C(C)/C(N)=C(CC(C)C(C)C=C)\N=C(/C)F.
What is the InChIKey of N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride?
The InChIKey is FDPKDBMVTNCZNU-OCKJXOKZSA-N. The full InChI is InChI=1S/C13H22FN3/c1-6-8(2)9(3)7-12(17-11(5)14)13(16)10(4)15/h6,8-9,15H,1,7,16H2,2-5H3/b13-12+,15-10+,17-11+.
What are the key properties of N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride?
N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride has a molecular weight of 239.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-amino-2-imino-6,7-dimethylnona-3,8-dien-4-yl]ethanimidoyl fluoride is sourced from PubChem (CID 126598647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).