N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine

C15H25F3N2O — CID 79108071

IUPACN-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine
SMILESCCCNC(CCC)c1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C15H25F3N2O/c1-3-5-14(19-7-4-2)13-6-8-20(11-13)9-10-21-12-15(16,17)18/h6,8,11,14,19H,3-5,7,9-10,12H2,1-2H3
InChIKeyUYUDYZRSUMQYLN-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.91
Rot. Bonds10

About N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine

N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79108071) has the molecular formula C15H25F3N2O and a molecular weight of 306.37 g/mol. Its IUPAC name is N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound NameN-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine
PubChem CID79108071
Molecular FormulaC15H25F3N2O
Molecular Weight306.37 g/mol
Exact Mass306.19
IUPAC NameN-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine
SMILESCCCNC(CCC)c1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C15H25F3N2O/c1-3-5-14(19-7-4-2)13-6-8-20(11-13)9-10-21-12-15(16,17)18/h6,8,11,14,19H,3-5,7,9-10,12H2,1-2H3
InChIKeyUYUDYZRSUMQYLN-UHFFFAOYSA-N
XLogP3.91
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.91
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 N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine (CID 79108071) is N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine is CCCNC(CCC)c1ccn(CCOCC(F)(F)F)c1.
What is the InChIKey of N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is UYUDYZRSUMQYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O/c1-3-5-14(19-7-4-2)13-6-8-20(11-13)9-10-21-12-15(16,17)18/h6,8,11,14,19H,3-5,7,9-10,12H2,1-2H3.
What are the key properties of N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 306.37 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79108071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).