(2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine

C18H24F2N2 — CID 89419005

IUPAC(2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine
SMILES[H]/N=C/C(F)=C(\N)C(=C)C(C)(C)/C=C/CCC1=C(F)CCC=C1
InChIInChI=1S/C18H24F2N2/c1-13(17(22)16(20)12-21)18(2,3)11-7-6-9-14-8-4-5-10-15(14)19/h4,7-8,11-12,21H,1,5-6,9-10,22H2,2-3H3/b11-7+,17-16+,21-12+
InChIKeyIEELAXHQLXZCCE-HTUCEQADSA-N
MW306.40 g/mol
LogP5.27
Rot. Bonds7

About (2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine

(2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine (PubChem CID 89419005) has the molecular formula C18H24F2N2 and a molecular weight of 306.40 g/mol. Its IUPAC name is (2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine.

Molecular Properties

Compound Name(2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine
PubChem CID89419005
Molecular FormulaC18H24F2N2
Molecular Weight306.40 g/mol
Exact Mass306.19
IUPAC Name(2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine
SMILES[H]/N=C/C(F)=C(\N)C(=C)C(C)(C)/C=C/CCC1=C(F)CCC=C1
InChIInChI=1S/C18H24F2N2/c1-13(17(22)16(20)12-21)18(2,3)11-7-6-9-14-8-4-5-10-15(14)19/h4,7-8,11-12,21H,1,5-6,9-10,22H2,2-3H3/b11-7+,17-16+,21-12+
InChIKeyIEELAXHQLXZCCE-HTUCEQADSA-N
XLogP5.27
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.40
LogP ≤ 55.27
H-Bond Donors ≤ 52
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,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine?
The IUPAC name of (2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine (CID 89419005) is (2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine.
What is the SMILES notation for (2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine?
The canonical SMILES for (2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine is [H]/N=C/C(F)=C(\N)C(=C)C(C)(C)/C=C/CCC1=C(F)CCC=C1.
What is the InChIKey of (2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine?
The InChIKey is IEELAXHQLXZCCE-HTUCEQADSA-N. The full InChI is InChI=1S/C18H24F2N2/c1-13(17(22)16(20)12-21)18(2,3)11-7-6-9-14-8-4-5-10-15(14)19/h4,7-8,11-12,21H,1,5-6,9-10,22H2,2-3H3/b11-7+,17-16+,21-12+.
What are the key properties of (2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine?
(2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine has a molecular weight of 306.40 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-fluoro-9-(2-fluorocyclohexa-1,5-dien-1-yl)-1-imino-5,5-dimethyl-4-methylidenenona-2,6-dien-3-amine is sourced from PubChem (CID 89419005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).