1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine

C14H16BrF3N2O — CID 107336794

IUPAC1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine
SMILESFC(F)(F)Oc1ccc(N2CCC(NC3CC3)C2)cc1Br
InChIInChI=1S/C14H16BrF3N2O/c15-12-7-11(3-4-13(12)21-14(16,17)18)20-6-5-10(8-20)19-9-1-2-9/h3-4,7,9-10,19H,1-2,5-6,8H2
InChIKeyVOXOMPQGXBOHNC-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.68
Rot. Bonds4

About 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine

1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine (PubChem CID 107336794) has the molecular formula C14H16BrF3N2O and a molecular weight of 365.19 g/mol. Its IUPAC name is 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine
PubChem CID107336794
Molecular FormulaC14H16BrF3N2O
Molecular Weight365.19 g/mol
Exact Mass364.04
IUPAC Name1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine
SMILESFC(F)(F)Oc1ccc(N2CCC(NC3CC3)C2)cc1Br
InChIInChI=1S/C14H16BrF3N2O/c15-12-7-11(3-4-13(12)21-14(16,17)18)20-6-5-10(8-20)19-9-1-2-9/h3-4,7,9-10,19H,1-2,5-6,8H2
InChIKeyVOXOMPQGXBOHNC-UHFFFAOYSA-N
XLogP3.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine?
The IUPAC name of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine (CID 107336794) is 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine.
What is the SMILES notation for 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine?
The canonical SMILES for 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine is FC(F)(F)Oc1ccc(N2CCC(NC3CC3)C2)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine?
The InChIKey is VOXOMPQGXBOHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O/c15-12-7-11(3-4-13(12)21-14(16,17)18)20-6-5-10(8-20)19-9-1-2-9/h3-4,7,9-10,19H,1-2,5-6,8H2.
What are the key properties of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine?
1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine has a molecular weight of 365.19 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-cyclopropylpyrrolidin-3-amine is sourced from PubChem (CID 107336794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).