N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride

C15H25FN2 — CID 177018888

IUPACN-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride
SMILESCCC/C=C\C(=C(C)\N=C(/C)F)\C(N)=C(/C)CC
InChIInChI=1S/C15H25FN2/c1-6-8-9-10-14(12(4)18-13(5)16)15(17)11(3)7-2/h9-10H,6-8,17H2,1-5H3/b10-9-,14-12-,15-11-,18-13+
InChIKeyXJVREWSWTZXREX-DGOYGCLSSA-N
MW252.38 g/mol
LogP4.65
Rot. Bonds6

About N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride

N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride (PubChem CID 177018888) has the molecular formula C15H25FN2 and a molecular weight of 252.38 g/mol. Its IUPAC name is N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride.

Molecular Properties

Compound NameN-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride
PubChem CID177018888
Molecular FormulaC15H25FN2
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC NameN-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride
SMILESCCC/C=C\C(=C(C)\N=C(/C)F)\C(N)=C(/C)CC
InChIInChI=1S/C15H25FN2/c1-6-8-9-10-14(12(4)18-13(5)16)15(17)11(3)7-2/h9-10H,6-8,17H2,1-5H3/b10-9-,14-12-,15-11-,18-13+
InChIKeyXJVREWSWTZXREX-DGOYGCLSSA-N
XLogP4.65
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride?
The IUPAC name of N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride (CID 177018888) is N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride.
What is the SMILES notation for N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride?
The canonical SMILES for N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride is CCC/C=C\C(=C(C)\N=C(/C)F)\C(N)=C(/C)CC.
What is the InChIKey of N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride?
The InChIKey is XJVREWSWTZXREX-DGOYGCLSSA-N. The full InChI is InChI=1S/C15H25FN2/c1-6-8-9-10-14(12(4)18-13(5)16)15(17)11(3)7-2/h9-10H,6-8,17H2,1-5H3/b10-9-,14-12-,15-11-,18-13+.
What are the key properties of N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride?
N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride has a molecular weight of 252.38 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-3-[(Z)-1-amino-2-methylbut-1-enyl]octa-2,4-dien-2-yl]ethanimidoyl fluoride is sourced from PubChem (CID 177018888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).