N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine

C24H44FN — CID 130256882

IUPACN-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine
SMILESCCCCNC1CCCC(C(C)CCC(C)/C(C)=C/C=C(/F)CC)CC1
InChIInChI=1S/C24H44FN/c1-6-8-18-26-24-11-9-10-22(15-17-24)21(5)13-12-19(3)20(4)14-16-23(25)7-2/h14,16,19,21-22,24,26H,6-13,15,17-18H2,1-5H3/b20-14+,23-16+
InChIKeyAIQDEFVMGQEVJI-JOJMNHRDSA-N
MW365.62 g/mol
LogP7.59
Rot. Bonds11

About N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine

N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine (PubChem CID 130256882) has the molecular formula C24H44FN and a molecular weight of 365.62 g/mol. Its IUPAC name is N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine.

Molecular Properties

Compound NameN-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine
PubChem CID130256882
Molecular FormulaC24H44FN
Molecular Weight365.62 g/mol
Exact Mass365.35
IUPAC NameN-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine
SMILESCCCCNC1CCCC(C(C)CCC(C)/C(C)=C/C=C(/F)CC)CC1
InChIInChI=1S/C24H44FN/c1-6-8-18-26-24-11-9-10-22(15-17-24)21(5)13-12-19(3)20(4)14-16-23(25)7-2/h14,16,19,21-22,24,26H,6-13,15,17-18H2,1-5H3/b20-14+,23-16+
InChIKeyAIQDEFVMGQEVJI-JOJMNHRDSA-N
XLogP7.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.62
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine?
The IUPAC name of N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine (CID 130256882) is N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine.
What is the SMILES notation for N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine?
The canonical SMILES for N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine is CCCCNC1CCCC(C(C)CCC(C)/C(C)=C/C=C(/F)CC)CC1.
What is the InChIKey of N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine?
The InChIKey is AIQDEFVMGQEVJI-JOJMNHRDSA-N. The full InChI is InChI=1S/C24H44FN/c1-6-8-18-26-24-11-9-10-22(15-17-24)21(5)13-12-19(3)20(4)14-16-23(25)7-2/h14,16,19,21-22,24,26H,6-13,15,17-18H2,1-5H3/b20-14+,23-16+.
What are the key properties of N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine?
N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine has a molecular weight of 365.62 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine is sourced from PubChem (CID 130256882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).