1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine

C11H10BrF3N2 — CID 65490840

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3N2/c12-8-4-7(11(13,14)15)5-9(6-8)17-3-1-2-10(17)16/h4-6,16H,1-3H2/b16-10+
InChIKeyPWISQOPCBJIRIV-MHWRWJLKSA-N
MW307.11 g/mol
LogP4.05
Rot. Bonds1

About 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine

1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine (PubChem CID 65490840) has the molecular formula C11H10BrF3N2 and a molecular weight of 307.11 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine
PubChem CID65490840
Molecular FormulaC11H10BrF3N2
Molecular Weight307.11 g/mol
Exact Mass306.00
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3N2/c12-8-4-7(11(13,14)15)5-9(6-8)17-3-1-2-10(17)16/h4-6,16H,1-3H2/b16-10+
InChIKeyPWISQOPCBJIRIV-MHWRWJLKSA-N
XLogP4.05
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine (CID 65490840) is 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine is [H]/N=C1\CCCN1c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
The InChIKey is PWISQOPCBJIRIV-MHWRWJLKSA-N. The full InChI is InChI=1S/C11H10BrF3N2/c12-8-4-7(11(13,14)15)5-9(6-8)17-3-1-2-10(17)16/h4-6,16H,1-3H2/b16-10+.
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine has a molecular weight of 307.11 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-2-imine is sourced from PubChem (CID 65490840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).