5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine

C30H50FN — CID 123780514

IUPAC5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine
SMILESC=CC1(CCCC)CC(C)(CC)C(F)C=CC1CNC1C=CC(CC)C(CCCC)=CC1
InChIInChI=1S/C30H50FN/c1-7-12-14-25-16-19-27(18-15-24(25)9-3)32-22-26-17-20-28(31)29(6,10-4)23-30(26,11-5)21-13-8-2/h11,15-18,20,24,26-28,32H,5,7-10,12-14,19,21-23H2,1-4,6H3
InChIKeyGVUGHFFDTBBCBP-UHFFFAOYSA-N
MW443.74 g/mol
LogP8.74
Rot. Bonds12

About 5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine

5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine (PubChem CID 123780514) has the molecular formula C30H50FN and a molecular weight of 443.74 g/mol. Its IUPAC name is 5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine.

Molecular Properties

Compound Name5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine
PubChem CID123780514
Molecular FormulaC30H50FN
Molecular Weight443.74 g/mol
Exact Mass443.39
IUPAC Name5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine
SMILESC=CC1(CCCC)CC(C)(CC)C(F)C=CC1CNC1C=CC(CC)C(CCCC)=CC1
InChIInChI=1S/C30H50FN/c1-7-12-14-25-16-19-27(18-15-24(25)9-3)32-22-26-17-20-28(31)29(6,10-4)23-30(26,11-5)21-13-8-2/h11,15-18,20,24,26-28,32H,5,7-10,12-14,19,21-23H2,1-4,6H3
InChIKeyGVUGHFFDTBBCBP-UHFFFAOYSA-N
XLogP8.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.74
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine?
The IUPAC name of 5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine (CID 123780514) is 5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine.
What is the SMILES notation for 5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine?
The canonical SMILES for 5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine is C=CC1(CCCC)CC(C)(CC)C(F)C=CC1CNC1C=CC(CC)C(CCCC)=CC1.
What is the InChIKey of 5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine?
The InChIKey is GVUGHFFDTBBCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50FN/c1-7-12-14-25-16-19-27(18-15-24(25)9-3)32-22-26-17-20-28(31)29(6,10-4)23-30(26,11-5)21-13-8-2/h11,15-18,20,24,26-28,32H,5,7-10,12-14,19,21-23H2,1-4,6H3.
What are the key properties of 5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine?
5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine has a molecular weight of 443.74 g/mol, XLogP of 8.74, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine is sourced from PubChem (CID 123780514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).