3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine

C10H8BrClF3N — CID 117116714

IUPAC3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine
SMILESFc1c(F)c(C2CCNC2)c(Br)c(F)c1Cl
InChIInChI=1S/C10H8BrClF3N/c11-6-5(4-1-2-16-3-4)8(13)10(15)7(12)9(6)14/h4,16H,1-3H2
InChIKeyISOCJHAVXZLHMB-UHFFFAOYSA-N
MW314.53 g/mol
LogP3.60
Rot. Bonds1

About 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine

3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine (PubChem CID 117116714) has the molecular formula C10H8BrClF3N and a molecular weight of 314.53 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine
PubChem CID117116714
Molecular FormulaC10H8BrClF3N
Molecular Weight314.53 g/mol
Exact Mass312.95
IUPAC Name3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine
SMILESFc1c(F)c(C2CCNC2)c(Br)c(F)c1Cl
InChIInChI=1S/C10H8BrClF3N/c11-6-5(4-1-2-16-3-4)8(13)10(15)7(12)9(6)14/h4,16H,1-3H2
InChIKeyISOCJHAVXZLHMB-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperidine
CID 117116603
3-(4-bromo-3-chloro-5-fluorophenyl)pyrrolidine
CID 117446844
4-bromo-3-fluoro-2-pyrrolidin-3-ylphenol
CID 84710037
3-(2-fluoro-3,6-dimethylphenyl)pyrrolidine
CID 84772859
3-(2-chloro-6-fluorophenyl)pyrrolidine;hydrochloride
CID 169498555
(3S)-3-(3-chloro-2-fluorophenyl)pyrrolidine
CID 131096637
3-(3-bromo-2-fluorophenyl)pyrrolidine
CID 83720848
3-(6-bromo-2-fluoro-3,4-dimethoxyphenyl)pyrrolidine
CID 117489218
3-(4-bromo-2-chloro-3-fluorophenyl)piperidine
CID 117472474
3-(2-chloro-3-fluorophenyl)pyrrolidine;hydrochloride
CID 169498402
4-chloro-3-fluoro-6-methoxy-2-pyrrolidin-3-ylphenol
CID 117366622
3-bromo-4-fluoro-6-methoxy-2-pyrrolidin-3-ylphenol
CID 117468431

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine?
The IUPAC name of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine (CID 117116714) is 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine.
What is the SMILES notation for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine?
The canonical SMILES for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine is Fc1c(F)c(C2CCNC2)c(Br)c(F)c1Cl.
What is the InChIKey of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine?
The InChIKey is ISOCJHAVXZLHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF3N/c11-6-5(4-1-2-16-3-4)8(13)10(15)7(12)9(6)14/h4,16H,1-3H2.
What are the key properties of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine?
3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine has a molecular weight of 314.53 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)pyrrolidine is sourced from PubChem (CID 117116714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).