ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium

C14H25FN+ — CID 23123336

IUPACethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium
SMILESCCCC(C)C[NH+](CC)C1(F)C=CC=CC1
InChIInChI=1S/C14H24FN/c1-4-9-13(3)12-16(5-2)14(15)10-7-6-8-11-14/h6-8,10,13H,4-5,9,11-12H2,1-3H3/p+1
InChIKeyXCSGQJXEULTZMG-UHFFFAOYSA-O
MW226.36 g/mol
LogP2.51
Rot. Bonds6

About ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium

ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium (PubChem CID 23123336) has the molecular formula C14H25FN+ and a molecular weight of 226.36 g/mol. Its IUPAC name is ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium.

Molecular Properties

Compound Nameethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium
PubChem CID23123336
Molecular FormulaC14H25FN+
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Nameethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium
SMILESCCCC(C)C[NH+](CC)C1(F)C=CC=CC1
InChIInChI=1S/C14H24FN/c1-4-9-13(3)12-16(5-2)14(15)10-7-6-8-11-14/h6-8,10,13H,4-5,9,11-12H2,1-3H3/p+1
InChIKeyXCSGQJXEULTZMG-UHFFFAOYSA-O
XLogP2.51
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium?
The IUPAC name of ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium (CID 23123336) is ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium.
What is the SMILES notation for ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium?
The canonical SMILES for ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium is CCCC(C)C[NH+](CC)C1(F)C=CC=CC1.
What is the InChIKey of ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium?
The InChIKey is XCSGQJXEULTZMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H24FN/c1-4-9-13(3)12-16(5-2)14(15)10-7-6-8-11-14/h6-8,10,13H,4-5,9,11-12H2,1-3H3/p+1.
What are the key properties of ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium?
ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium has a molecular weight of 226.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(1-fluorocyclohexa-2,4-dien-1-yl)-(2-methylpentyl)azanium is sourced from PubChem (CID 23123336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).