(3S)-3-bromo-1-(trifluoromethyl)pyrrolidine

C5H7BrF3N — CID 71648813

IUPAC(3S)-3-bromo-1-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)N1CC[C@H](Br)C1
InChIInChI=1S/C5H7BrF3N/c6-4-1-2-10(3-4)5(7,8)9/h4H,1-3H2/t4-/m0/s1
InChIKeySHCNIXQNBJRIJH-BYPYZUCNSA-N
MW218.02 g/mol
LogP1.98
Rot. Bonds

About (3S)-3-bromo-1-(trifluoromethyl)pyrrolidine

(3S)-3-bromo-1-(trifluoromethyl)pyrrolidine (PubChem CID 71648813) has the molecular formula C5H7BrF3N and a molecular weight of 218.02 g/mol. Its IUPAC name is (3S)-3-bromo-1-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-bromo-1-(trifluoromethyl)pyrrolidine
PubChem CID71648813
Molecular FormulaC5H7BrF3N
Molecular Weight218.02 g/mol
Exact Mass216.97
IUPAC Name(3S)-3-bromo-1-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)N1CC[C@H](Br)C1
InChIInChI=1S/C5H7BrF3N/c6-4-1-2-10(3-4)5(7,8)9/h4H,1-3H2/t4-/m0/s1
InChIKeySHCNIXQNBJRIJH-BYPYZUCNSA-N
XLogP1.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.02
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-1-(trifluoromethyl)pyrrolidine?
The IUPAC name of (3S)-3-bromo-1-(trifluoromethyl)pyrrolidine (CID 71648813) is (3S)-3-bromo-1-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (3S)-3-bromo-1-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (3S)-3-bromo-1-(trifluoromethyl)pyrrolidine is FC(F)(F)N1CC[C@H](Br)C1.
What is the InChIKey of (3S)-3-bromo-1-(trifluoromethyl)pyrrolidine?
The InChIKey is SHCNIXQNBJRIJH-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7BrF3N/c6-4-1-2-10(3-4)5(7,8)9/h4H,1-3H2/t4-/m0/s1.
What are the key properties of (3S)-3-bromo-1-(trifluoromethyl)pyrrolidine?
(3S)-3-bromo-1-(trifluoromethyl)pyrrolidine has a molecular weight of 218.02 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-1-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 71648813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).