2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine

C12H23FN2 — CID 131995430

IUPAC2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine
SMILESCNC1(C)C(C)=CC(CCCCF)N1C
InChIInChI=1S/C12H23FN2/c1-10-9-11(7-5-6-8-13)15(4)12(10,2)14-3/h9,11,14H,5-8H2,1-4H3
InChIKeyLRICCBQQVSJCIA-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.32
Rot. Bonds5

About 2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine

2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine (PubChem CID 131995430) has the molecular formula C12H23FN2 and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine.

Molecular Properties

Compound Name2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine
PubChem CID131995430
Molecular FormulaC12H23FN2
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Name2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine
SMILESCNC1(C)C(C)=CC(CCCCF)N1C
InChIInChI=1S/C12H23FN2/c1-10-9-11(7-5-6-8-13)15(4)12(10,2)14-3/h9,11,14H,5-8H2,1-4H3
InChIKeyLRICCBQQVSJCIA-UHFFFAOYSA-N
XLogP2.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine?
The IUPAC name of 2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine (CID 131995430) is 2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine.
What is the SMILES notation for 2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine?
The canonical SMILES for 2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine is CNC1(C)C(C)=CC(CCCCF)N1C.
What is the InChIKey of 2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine?
The InChIKey is LRICCBQQVSJCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2/c1-10-9-11(7-5-6-8-13)15(4)12(10,2)14-3/h9,11,14H,5-8H2,1-4H3.
What are the key properties of 2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine?
2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine has a molecular weight of 214.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobutyl)-N,1,4,5-tetramethyl-2H-pyrrol-5-amine is sourced from PubChem (CID 131995430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).