1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine

C20H33FN2 — CID 154993301

IUPAC1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine
SMILESC=C(C/N=C(\C)C(F)CC(NC)C1C=CC=CC1)C(C)(C)CC
InChIInChI=1S/C20H33FN2/c1-7-20(4,5)15(2)14-23-16(3)18(21)13-19(22-6)17-11-9-8-10-12-17/h8-11,17-19,22H,2,7,12-14H2,1,3-6H3/b23-16+
InChIKeyCMBZSWHWSFHVCN-XQNSMLJCSA-N
MW320.50 g/mol
LogP4.89
Rot. Bonds9

About 1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine

1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine (PubChem CID 154993301) has the molecular formula C20H33FN2 and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine
PubChem CID154993301
Molecular FormulaC20H33FN2
Molecular Weight320.50 g/mol
Exact Mass320.26
IUPAC Name1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine
SMILESC=C(C/N=C(\C)C(F)CC(NC)C1C=CC=CC1)C(C)(C)CC
InChIInChI=1S/C20H33FN2/c1-7-20(4,5)15(2)14-23-16(3)18(21)13-19(22-6)17-11-9-8-10-12-17/h8-11,17-19,22H,2,7,12-14H2,1,3-6H3/b23-16+
InChIKeyCMBZSWHWSFHVCN-XQNSMLJCSA-N
XLogP4.89
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine (CID 154993301) is 1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine is C=C(C/N=C(\C)C(F)CC(NC)C1C=CC=CC1)C(C)(C)CC.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine?
The InChIKey is CMBZSWHWSFHVCN-XQNSMLJCSA-N. The full InChI is InChI=1S/C20H33FN2/c1-7-20(4,5)15(2)14-23-16(3)18(21)13-19(22-6)17-11-9-8-10-12-17/h8-11,17-19,22H,2,7,12-14H2,1,3-6H3/b23-16+.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine?
1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine has a molecular weight of 320.50 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine is sourced from PubChem (CID 154993301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).