1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine

C12H19BrF3N — CID 64758957

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine
SMILESFC(F)(F)C(Br)CN1CCCC1C1CCCC1
InChIInChI=1S/C12H19BrF3N/c13-11(12(14,15)16)8-17-7-3-6-10(17)9-4-1-2-5-9/h9-11H,1-8H2
InChIKeyDGCBGIYNQVMSFU-UHFFFAOYSA-N
MW314.19 g/mol
LogP3.97
Rot. Bonds3

About 1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine

1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine (PubChem CID 64758957) has the molecular formula C12H19BrF3N and a molecular weight of 314.19 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine
PubChem CID64758957
Molecular FormulaC12H19BrF3N
Molecular Weight314.19 g/mol
Exact Mass313.07
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine
SMILESFC(F)(F)C(Br)CN1CCCC1C1CCCC1
InChIInChI=1S/C12H19BrF3N/c13-11(12(14,15)16)8-17-7-3-6-10(17)9-4-1-2-5-9/h9-11H,1-8H2
InChIKeyDGCBGIYNQVMSFU-UHFFFAOYSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-3-(2-piperidin-4-ylpyrrolidin-1-yl)propan-2-ol
CID 66273235
1-(2,2-difluoroethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 130841053
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-2-ol
CID 103934975
2-[1-(2-bromo-3,3,3-trifluoropropyl)piperidin-2-yl]ethanol
CID 64758128
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropylethanamine
CID 102725967
1-cyclopentyl-2-(2-cyclopentylpyrrolidin-1-yl)ethanol
CID 104752736
1-(2-methylbutyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 176943757
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclohexylethanol
CID 102727879
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65320287
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminopropanenitrile
CID 102727908
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methoxy-3-methylbutan-2-amine
CID 114228560
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N,2-dimethylpropan-1-amine
CID 62432600

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine (CID 64758957) is 1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine is FC(F)(F)C(Br)CN1CCCC1C1CCCC1.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine?
The InChIKey is DGCBGIYNQVMSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3N/c13-11(12(14,15)16)8-17-7-3-6-10(17)9-4-1-2-5-9/h9-11H,1-8H2.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine?
1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine has a molecular weight of 314.19 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)-2-cyclopentylpyrrolidine is sourced from PubChem (CID 64758957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).