2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine

C22H27FN2 — CID 123248104

IUPAC2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine
SMILES[H]/N=C/C=C(C1=C(C)C(=C)CC=C1)C(C)C=CC=C(F)C(=C=C)CNC
InChIInChI=1S/C22H27FN2/c1-6-19(15-25-5)22(23)12-8-10-17(3)20(13-14-24)21-11-7-9-16(2)18(21)4/h7-8,10-14,17,24-25H,1-2,9,15H2,3-5H3/b10-8?,20-13?,22-12?,24-14+
InChIKeyRXFNPZQPBYJWSM-DWINLIGVSA-N
MW338.47 g/mol
LogP5.37
Rot. Bonds8

About 2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine

2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine (PubChem CID 123248104) has the molecular formula C22H27FN2 and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine.

Molecular Properties

Compound Name2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine
PubChem CID123248104
Molecular FormulaC22H27FN2
Molecular Weight338.47 g/mol
Exact Mass338.22
IUPAC Name2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine
SMILES[H]/N=C/C=C(C1=C(C)C(=C)CC=C1)C(C)C=CC=C(F)C(=C=C)CNC
InChIInChI=1S/C22H27FN2/c1-6-19(15-25-5)22(23)12-8-10-17(3)20(13-14-24)21-11-7-9-16(2)18(21)4/h7-8,10-14,17,24-25H,1-2,9,15H2,3-5H3/b10-8?,20-13?,22-12?,24-14+
InChIKeyRXFNPZQPBYJWSM-DWINLIGVSA-N
XLogP5.37
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.37
H-Bond Donors ≤ 52
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 2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine?
The IUPAC name of 2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine (CID 123248104) is 2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine.
What is the SMILES notation for 2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine?
The canonical SMILES for 2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine is [H]/N=C/C=C(C1=C(C)C(=C)CC=C1)C(C)C=CC=C(F)C(=C=C)CNC.
What is the InChIKey of 2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine?
The InChIKey is RXFNPZQPBYJWSM-DWINLIGVSA-N. The full InChI is InChI=1S/C22H27FN2/c1-6-19(15-25-5)22(23)12-8-10-17(3)20(13-14-24)21-11-7-9-16(2)18(21)4/h7-8,10-14,17,24-25H,1-2,9,15H2,3-5H3/b10-8?,20-13?,22-12?,24-14+.
What are the key properties of 2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine?
2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine has a molecular weight of 338.47 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylidene-3-fluoro-10-imino-N,7-dimethyl-8-(2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)deca-3,5,8-trien-1-amine is sourced from PubChem (CID 123248104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).