1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine

C5H8F3IN2O — CID 166797029

IUPAC1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine
SMILESNC1CN(I)CC1OC(F)(F)F
InChIInChI=1S/C5H8F3IN2O/c6-5(7,8)12-4-2-11(9)1-3(4)10/h3-4H,1-2,10H2
InChIKeyDQGWNZTZQLACGC-UHFFFAOYSA-N
MW296.03 g/mol
LogP0.88
Rot. Bonds1

About 1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine

1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine (PubChem CID 166797029) has the molecular formula C5H8F3IN2O and a molecular weight of 296.03 g/mol. Its IUPAC name is 1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine
PubChem CID166797029
Molecular FormulaC5H8F3IN2O
Molecular Weight296.03 g/mol
Exact Mass295.96
IUPAC Name1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine
SMILESNC1CN(I)CC1OC(F)(F)F
InChIInChI=1S/C5H8F3IN2O/c6-5(7,8)12-4-2-11(9)1-3(4)10/h3-4H,1-2,10H2
InChIKeyDQGWNZTZQLACGC-UHFFFAOYSA-N
XLogP0.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.03
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine?
The IUPAC name of 1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine (CID 166797029) is 1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine.
What is the SMILES notation for 1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine?
The canonical SMILES for 1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine is NC1CN(I)CC1OC(F)(F)F.
What is the InChIKey of 1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine?
The InChIKey is DQGWNZTZQLACGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3IN2O/c6-5(7,8)12-4-2-11(9)1-3(4)10/h3-4H,1-2,10H2.
What are the key properties of 1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine?
1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine has a molecular weight of 296.03 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(trifluoromethoxy)pyrrolidin-3-amine is sourced from PubChem (CID 166797029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).