1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine

C23H41FN2 — CID 145195869

IUPAC1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine
SMILESCCC1=C(C)C=C(/C(NC(C)N)=C(/C)F)CC1C(CC)CCCC(C)C
InChIInChI=1S/C23H41FN2/c1-8-19(12-10-11-15(3)4)22-14-20(13-16(5)21(22)9-2)23(17(6)24)26-18(7)25/h13,15,18-19,22,26H,8-12,14,25H2,1-7H3/b23-17+
InChIKeyFJEQKOOVDUPBHG-HAVVHWLPSA-N
MW364.59 g/mol
LogP6.61
Rot. Bonds10

About 1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine

1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine (PubChem CID 145195869) has the molecular formula C23H41FN2 and a molecular weight of 364.59 g/mol. Its IUPAC name is 1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine
PubChem CID145195869
Molecular FormulaC23H41FN2
Molecular Weight364.59 g/mol
Exact Mass364.33
IUPAC Name1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine
SMILESCCC1=C(C)C=C(/C(NC(C)N)=C(/C)F)CC1C(CC)CCCC(C)C
InChIInChI=1S/C23H41FN2/c1-8-19(12-10-11-15(3)4)22-14-20(13-16(5)21(22)9-2)23(17(6)24)26-18(7)25/h13,15,18-19,22,26H,8-12,14,25H2,1-7H3/b23-17+
InChIKeyFJEQKOOVDUPBHG-HAVVHWLPSA-N
XLogP6.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.59
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine?
The IUPAC name of 1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine (CID 145195869) is 1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine.
What is the SMILES notation for 1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine?
The canonical SMILES for 1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine is CCC1=C(C)C=C(/C(NC(C)N)=C(/C)F)CC1C(CC)CCCC(C)C.
What is the InChIKey of 1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine?
The InChIKey is FJEQKOOVDUPBHG-HAVVHWLPSA-N. The full InChI is InChI=1S/C23H41FN2/c1-8-19(12-10-11-15(3)4)22-14-20(13-16(5)21(22)9-2)23(17(6)24)26-18(7)25/h13,15,18-19,22,26H,8-12,14,25H2,1-7H3/b23-17+.
What are the key properties of 1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine?
1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine has a molecular weight of 364.59 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(E)-1-[4-ethyl-3-methyl-5-(7-methyloctan-3-yl)cyclohexa-1,3-dien-1-yl]-2-fluoroprop-1-enyl]ethane-1,1-diamine is sourced from PubChem (CID 145195869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).