N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine

C28H54FN — CID 155055595

IUPACN-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine
SMILESC=CC(C)CC(C)CCCC(C)NCC(C1CCCC1C)C(CCC)C(C)(F)CC
InChIInChI=1S/C28H54FN/c1-9-14-27(28(8,29)11-3)26(25-18-13-16-23(25)6)20-30-24(7)17-12-15-22(5)19-21(4)10-2/h10,21-27,30H,2,9,11-20H2,1,3-8H3
InChIKeyBIJPLUBJIYLUJX-UHFFFAOYSA-N
MW423.75 g/mol
LogP8.59
Rot. Bonds16

About N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine

N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine (PubChem CID 155055595) has the molecular formula C28H54FN and a molecular weight of 423.75 g/mol. Its IUPAC name is N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine.

Molecular Properties

Compound NameN-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine
PubChem CID155055595
Molecular FormulaC28H54FN
Molecular Weight423.75 g/mol
Exact Mass423.42
IUPAC NameN-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine
SMILESC=CC(C)CC(C)CCCC(C)NCC(C1CCCC1C)C(CCC)C(C)(F)CC
InChIInChI=1S/C28H54FN/c1-9-14-27(28(8,29)11-3)26(25-18-13-16-23(25)6)20-30-24(7)17-12-15-22(5)19-21(4)10-2/h10,21-27,30H,2,9,11-20H2,1,3-8H3
InChIKeyBIJPLUBJIYLUJX-UHFFFAOYSA-N
XLogP8.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.75
LogP ≤ 58.59
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 N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine?
The IUPAC name of N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine (CID 155055595) is N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine.
What is the SMILES notation for N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine?
The canonical SMILES for N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine is C=CC(C)CC(C)CCCC(C)NCC(C1CCCC1C)C(CCC)C(C)(F)CC.
What is the InChIKey of N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine?
The InChIKey is BIJPLUBJIYLUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54FN/c1-9-14-27(28(8,29)11-3)26(25-18-13-16-23(25)6)20-30-24(7)17-12-15-22(5)19-21(4)10-2/h10,21-27,30H,2,9,11-20H2,1,3-8H3.
What are the key properties of N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine?
N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine has a molecular weight of 423.75 g/mol, XLogP of 8.59, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-4-methyl-2-(2-methylcyclopentyl)-3-propylhexyl]-6,8-dimethyldec-9-en-2-amine is sourced from PubChem (CID 155055595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).