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

C9H13F3N2O — CID 79101337

IUPACN-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine
SMILESFC(F)(F)COCCCNn1cccc1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8-15-7-3-4-13-14-5-1-2-6-14/h1-2,5-6,13H,3-4,7-8H2
InChIKeyIXGBCRARIGQLTN-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.00
Rot. Bonds6

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

N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine (PubChem CID 79101337) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine.

Molecular Properties

Compound NameN-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine
PubChem CID79101337
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC NameN-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine
SMILESFC(F)(F)COCCCNn1cccc1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8-15-7-3-4-13-14-5-1-2-6-14/h1-2,5-6,13H,3-4,7-8H2
InChIKeyIXGBCRARIGQLTN-UHFFFAOYSA-N
XLogP2.00
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.00
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-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine?
The IUPAC name of N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine (CID 79101337) is N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine.
What is the SMILES notation for N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine?
The canonical SMILES for N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine is FC(F)(F)COCCCNn1cccc1.
What is the InChIKey of N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine?
The InChIKey is IXGBCRARIGQLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)8-15-7-3-4-13-14-5-1-2-6-14/h1-2,5-6,13H,3-4,7-8H2.
What are the key properties of N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine?
N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine has a molecular weight of 222.21 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine is sourced from PubChem (CID 79101337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).