1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium

C10H17F3N+ — CID 102236800

IUPAC1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium
SMILESCCCC1=C(C(F)(F)F)CC[N+]1(C)C
InChIInChI=1S/C10H17F3N/c1-4-5-9-8(10(11,12)13)6-7-14(9,2)3/h4-7H2,1-3H3/q+1
InChIKeyQFWSHNVMEKGCLM-UHFFFAOYSA-N
MW208.25 g/mol
LogP3.08
Rot. Bonds2

About 1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium

1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium (PubChem CID 102236800) has the molecular formula C10H17F3N+ and a molecular weight of 208.25 g/mol. Its IUPAC name is 1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium
PubChem CID102236800
Molecular FormulaC10H17F3N+
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Name1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium
SMILESCCCC1=C(C(F)(F)F)CC[N+]1(C)C
InChIInChI=1S/C10H17F3N/c1-4-5-9-8(10(11,12)13)6-7-14(9,2)3/h4-7H2,1-3H3/q+1
InChIKeyQFWSHNVMEKGCLM-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium?
The IUPAC name of 1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium (CID 102236800) is 1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium.
What is the SMILES notation for 1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium?
The canonical SMILES for 1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium is CCCC1=C(C(F)(F)F)CC[N+]1(C)C.
What is the InChIKey of 1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium?
The InChIKey is QFWSHNVMEKGCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N/c1-4-5-9-8(10(11,12)13)6-7-14(9,2)3/h4-7H2,1-3H3/q+1.
What are the key properties of 1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium?
1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium has a molecular weight of 208.25 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-5-propyl-4-(trifluoromethyl)-2,3-dihydropyrrol-1-ium is sourced from PubChem (CID 102236800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).