[1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium

C13H23F3N3+ — CID 155627875

IUPAC[1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium
SMILESC[N+](C)(Cc1ccn(CCCCN)c1)CC(F)(F)F
InChIInChI=1S/C13H23F3N3/c1-19(2,11-13(14,15)16)10-12-5-8-18(9-12)7-4-3-6-17/h5,8-9H,3-4,6-7,10-11,17H2,1-2H3/q+1
InChIKeyDMFIVWDXRSQYFH-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.37
Rot. Bonds7

About [1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium

[1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium (PubChem CID 155627875) has the molecular formula C13H23F3N3+ and a molecular weight of 278.34 g/mol. Its IUPAC name is [1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium.

Molecular Properties

Compound Name[1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium
PubChem CID155627875
Molecular FormulaC13H23F3N3+
Molecular Weight278.34 g/mol
Exact Mass278.18
IUPAC Name[1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium
SMILESC[N+](C)(Cc1ccn(CCCCN)c1)CC(F)(F)F
InChIInChI=1S/C13H23F3N3/c1-19(2,11-13(14,15)16)10-12-5-8-18(9-12)7-4-3-6-17/h5,8-9H,3-4,6-7,10-11,17H2,1-2H3/q+1
InChIKeyDMFIVWDXRSQYFH-UHFFFAOYSA-N
XLogP2.37
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrole, 3-methyl-
CID 12023
2-(1H-pyrrol-1-yl)ethan-1-amine
CID 2763816
1-(3-Methylbutyl)pyrrole
CID 19863974
3-(1H-pyrrol-1-yl)propan-1-amine
CID 4585582
1,3-dimethyl-1H-pyrrole
CID 10964417
1H-pyrrol-3-ylmethanamine
CID 23295846
N-Isobutylpyrrole
CID 23279512
1H-Pyrrole, 3-(trifluoromethyl)-
CID 10464390
1-(2-Methylbutyl)-1H-pyrrole
CID 19863975
2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-amine
CID 71695547
4-[(1H-pyrrol-1-yl)methyl]piperidine
CID 24265150
4-(1H-pyrrol-1-yl)butan-1-amine
CID 24265151

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium?
The IUPAC name of [1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium (CID 155627875) is [1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium.
What is the SMILES notation for [1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium?
The canonical SMILES for [1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium is C[N+](C)(Cc1ccn(CCCCN)c1)CC(F)(F)F.
What is the InChIKey of [1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium?
The InChIKey is DMFIVWDXRSQYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N3/c1-19(2,11-13(14,15)16)10-12-5-8-18(9-12)7-4-3-6-17/h5,8-9H,3-4,6-7,10-11,17H2,1-2H3/q+1.
What are the key properties of [1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium?
[1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium has a molecular weight of 278.34 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium is sourced from PubChem (CID 155627875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).