N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine

C26H41F2N — CID 91475343

IUPACN-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine
SMILESC=CC(C=CC=C(CC)C1CCC1)C(C(F)F)N(CC)C1CC=CC(CC)CC1
InChIInChI=1S/C26H41F2N/c1-5-20-12-9-17-24(19-18-20)29(8-4)25(26(27)28)22(7-3)14-10-13-21(6-2)23-15-11-16-23/h7,9-10,12-14,20,22-26H,3,5-6,8,11,15-19H2,1-2,4H3
InChIKeyPSCZEHNWDVMSTI-UHFFFAOYSA-N
MW405.62 g/mol
LogP7.57
Rot. Bonds11

About N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine

N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine (PubChem CID 91475343) has the molecular formula C26H41F2N and a molecular weight of 405.62 g/mol. Its IUPAC name is N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine.

Molecular Properties

Compound NameN-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine
PubChem CID91475343
Molecular FormulaC26H41F2N
Molecular Weight405.62 g/mol
Exact Mass405.32
IUPAC NameN-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine
SMILESC=CC(C=CC=C(CC)C1CCC1)C(C(F)F)N(CC)C1CC=CC(CC)CC1
InChIInChI=1S/C26H41F2N/c1-5-20-12-9-17-24(19-18-20)29(8-4)25(26(27)28)22(7-3)14-10-13-21(6-2)23-15-11-16-23/h7,9-10,12-14,20,22-26H,3,5-6,8,11,15-19H2,1-2,4H3
InChIKeyPSCZEHNWDVMSTI-UHFFFAOYSA-N
XLogP7.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.62
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine
CID 135225529
2-[(4Z)-6-fluoro-2-methyl-3-methylidenehepta-4,6-dienyl]-1-propan-2-ylpyrrolidine
CID 145351260
1,1-difluoro-3-(2-methylpropyl)cyclobutane;(2Z)-N,4-dimethyl-N-(3-methylbutyl)penta-2,4-dien-2-amine
CID 172242061
(4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine
CID 174279458
N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine
CID 22758152
5-butan-2-ylidene-N,9-dimethyl-N-[2-(2-propylcyclobutyl)ethyl]deca-7,9-dien-3-amine
CID 123205816
6-(3-ethylidenecyclobutyl)-N-(4-methylpentan-2-yl)-N-pentyl-2-prop-1-enylhexan-1-amine
CID 123522011
N,N,4-trimethyl-10-propyltetradeca-10,12-dien-6-amine
CID 123746640
N-ethyl-N-methyl-4-(4-methylcyclonona-1,4,6-trien-1-yl)cycloheptan-1-amine
CID 123748546
(5R,7Z)-N,N,10-trimethyl-5-(6-methylcyclohexa-1,3-dien-1-yl)undeca-7,9-dien-3-amine
CID 130441282
(9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine
CID 139353167
N-ethyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)-N-pentan-3-ylpentan-1-amine
CID 144606409

Frequently Asked Questions

What is the IUPAC name of N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine?
The IUPAC name of N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine (CID 91475343) is N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine.
What is the SMILES notation for N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine?
The canonical SMILES for N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine is C=CC(C=CC=C(CC)C1CCC1)C(C(F)F)N(CC)C1CC=CC(CC)CC1.
What is the InChIKey of N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine?
The InChIKey is PSCZEHNWDVMSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F2N/c1-5-20-12-9-17-24(19-18-20)29(8-4)25(26(27)28)22(7-3)14-10-13-21(6-2)23-15-11-16-23/h7,9-10,12-14,20,22-26H,3,5-6,8,11,15-19H2,1-2,4H3.
What are the key properties of N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine?
N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine has a molecular weight of 405.62 g/mol, XLogP of 7.57, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine is sourced from PubChem (CID 91475343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).