N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine

C18H32FN — CID 168883353

IUPACN-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine
SMILESC=CC(=C)C(CCN(CC)C1CCCC1)C(F)CCC
InChIInChI=1S/C18H32FN/c1-5-10-18(19)17(15(4)6-2)13-14-20(7-3)16-11-8-9-12-16/h6,16-18H,2,4-5,7-14H2,1,3H3
InChIKeyRWFCNQDLGQWFAN-UHFFFAOYSA-N
MW281.46 g/mol
LogP5.14
Rot. Bonds10

About N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine

N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine (PubChem CID 168883353) has the molecular formula C18H32FN and a molecular weight of 281.46 g/mol. Its IUPAC name is N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine.

Molecular Properties

Compound NameN-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine
PubChem CID168883353
Molecular FormulaC18H32FN
Molecular Weight281.46 g/mol
Exact Mass281.25
IUPAC NameN-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine
SMILESC=CC(=C)C(CCN(CC)C1CCCC1)C(F)CCC
InChIInChI=1S/C18H32FN/c1-5-10-18(19)17(15(4)6-2)13-14-20(7-3)16-11-8-9-12-16/h6,16-18H,2,4-5,7-14H2,1,3H3
InChIKeyRWFCNQDLGQWFAN-UHFFFAOYSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine?
The IUPAC name of N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine (CID 168883353) is N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine.
What is the SMILES notation for N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine?
The canonical SMILES for N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine is C=CC(=C)C(CCN(CC)C1CCCC1)C(F)CCC.
What is the InChIKey of N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine?
The InChIKey is RWFCNQDLGQWFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FN/c1-5-10-18(19)17(15(4)6-2)13-14-20(7-3)16-11-8-9-12-16/h6,16-18H,2,4-5,7-14H2,1,3H3.
What are the key properties of N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine?
N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine has a molecular weight of 281.46 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-buta-1,3-dien-2-yl-4-fluoroheptyl)-N-ethylcyclopentanamine is sourced from PubChem (CID 168883353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).