cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine

C13H19F3N2O — CID 79103551

IUPACcyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine
SMILESNC(c1ccn(CCCOCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)9-19-7-1-5-18-6-4-11(8-18)12(17)10-2-3-10/h4,6,8,10,12H,1-3,5,7,9,17H2
InChIKeyYFCNDNFPTYAZDM-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.87
Rot. Bonds7

About cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine

cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine (PubChem CID 79103551) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine.

Molecular Properties

Compound Namecyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine
PubChem CID79103551
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Namecyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine
SMILESNC(c1ccn(CCCOCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)9-19-7-1-5-18-6-4-11(8-18)12(17)10-2-3-10/h4,6,8,10,12H,1-3,5,7,9,17H2
InChIKeyYFCNDNFPTYAZDM-UHFFFAOYSA-N
XLogP2.87
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.87
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 cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine?
The IUPAC name of cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine (CID 79103551) is cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine.
What is the SMILES notation for cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine?
The canonical SMILES for cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine is NC(c1ccn(CCCOCC(F)(F)F)c1)C1CC1.
What is the InChIKey of cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine?
The InChIKey is YFCNDNFPTYAZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c14-13(15,16)9-19-7-1-5-18-6-4-11(8-18)12(17)10-2-3-10/h4,6,8,10,12H,1-3,5,7,9,17H2.
What are the key properties of cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine?
cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine has a molecular weight of 276.30 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine is sourced from PubChem (CID 79103551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).