(2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride

C13H16F2N2 — CID 167120260

IUPAC(2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride
SMILES[H]/N=C(F)/C(C(=C/C=C)/N=C/C)=C(/CF)CC=C
InChIInChI=1S/C13H16F2N2/c1-4-7-10(9-14)12(13(15)16)11(8-5-2)17-6-3/h4-6,8,16H,1-2,7,9H2,3H3/b11-8-,12-10+,16-13-,17-6+
InChIKeyHXPOSCKDMRSBEH-KFUSQUINSA-N
MW238.28 g/mol
LogP3.94
Rot. Bonds7

About (2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride

(2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride (PubChem CID 167120260) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride.

Molecular Properties

Compound Name(2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride
PubChem CID167120260
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name(2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride
SMILES[H]/N=C(F)/C(C(=C/C=C)/N=C/C)=C(/CF)CC=C
InChIInChI=1S/C13H16F2N2/c1-4-7-10(9-14)12(13(15)16)11(8-5-2)17-6-3/h4-6,8,16H,1-2,7,9H2,3H3/b11-8-,12-10+,16-13-,17-6+
InChIKeyHXPOSCKDMRSBEH-KFUSQUINSA-N
XLogP3.94
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride?
The IUPAC name of (2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride (CID 167120260) is (2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride.
What is the SMILES notation for (2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride?
The canonical SMILES for (2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride is [H]/N=C(F)/C(C(=C/C=C)/N=C/C)=C(/CF)CC=C.
What is the InChIKey of (2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride?
The InChIKey is HXPOSCKDMRSBEH-KFUSQUINSA-N. The full InChI is InChI=1S/C13H16F2N2/c1-4-7-10(9-14)12(13(15)16)11(8-5-2)17-6-3/h4-6,8,16H,1-2,7,9H2,3H3/b11-8-,12-10+,16-13-,17-6+.
What are the key properties of (2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride?
(2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride has a molecular weight of 238.28 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride is sourced from PubChem (CID 167120260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).