N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine

C12H19F3N2O — CID 66401572

IUPACN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cccn1CCCOCC(F)(F)F
InChIInChI=1S/C12H19F3N2O/c1-2-16-9-11-5-3-6-17(11)7-4-8-18-10-12(13,14)15/h3,5-6,16H,2,4,7-10H2,1H3
InChIKeyGNZHUSJYTJGALH-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.57
Rot. Bonds8

About N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine

N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine (PubChem CID 66401572) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine
PubChem CID66401572
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC NameN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cccn1CCCOCC(F)(F)F
InChIInChI=1S/C12H19F3N2O/c1-2-16-9-11-5-3-6-17(11)7-4-8-18-10-12(13,14)15/h3,5-6,16H,2,4,7-10H2,1H3
InChIKeyGNZHUSJYTJGALH-UHFFFAOYSA-N
XLogP2.57
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.57
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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Related Compounds

CID 260796
CID 260796
CID 1096385
CID 1096385
CID 2776207
CID 2776207
CID 2059076
CID 2059076
CID 92023
CID 92023
CID 11948784
CID 11948784
CID 11948910
CID 11948910
CID 677258
CID 677258
CID 66636594
CID 66636594
CID 1814905
CID 1814905
CID 10534864
CID 10534864
CID 66404226
CID 66404226

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine (CID 66401572) is N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine is CCNCc1cccn1CCCOCC(F)(F)F.
What is the InChIKey of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine?
The InChIKey is GNZHUSJYTJGALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-2-16-9-11-5-3-6-17(11)7-4-8-18-10-12(13,14)15/h3,5-6,16H,2,4,7-10H2,1H3.
What are the key properties of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine?
N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine has a molecular weight of 264.29 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine is sourced from PubChem (CID 66401572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).