3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine

C19H25F3N2O — CID 3481194

IUPAC3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cccn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C19H25F3N2O/c1-2-3-13-25-14-7-11-23-15-16-8-6-12-24(16)18-10-5-4-9-17(18)19(20,21)22/h4-6,8-10,12,23H,2-3,7,11,13-15H2,1H3
InChIKeyKODHOJSEJLOBPR-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.79
Rot. Bonds10

About 3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine

3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine (PubChem CID 3481194) has the molecular formula C19H25F3N2O and a molecular weight of 354.42 g/mol. Its IUPAC name is 3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine
PubChem CID3481194
Molecular FormulaC19H25F3N2O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cccn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C19H25F3N2O/c1-2-3-13-25-14-7-11-23-15-16-8-6-12-24(16)18-10-5-4-9-17(18)19(20,21)22/h4-6,8-10,12,23H,2-3,7,11,13-15H2,1H3
InChIKeyKODHOJSEJLOBPR-UHFFFAOYSA-N
XLogP4.79
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine (CID 3481194) is 3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine is CCCCOCCCNCc1cccn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine?
The InChIKey is KODHOJSEJLOBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O/c1-2-3-13-25-14-7-11-23-15-16-8-6-12-24(16)18-10-5-4-9-17(18)19(20,21)22/h4-6,8-10,12,23H,2-3,7,11,13-15H2,1H3.
What are the key properties of 3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine?
3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine has a molecular weight of 354.42 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 3481194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).