(2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal

C13H13BrF3NO — CID 175101359

IUPAC(2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal
SMILESO=C[C@@H](N1CCCC1c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C13H13BrF3NO/c14-10-5-2-1-4-9(10)11-6-3-7-18(11)12(8-19)13(15,16)17/h1-2,4-5,8,11-12H,3,6-7H2/t11?,12-/m1/s1
InChIKeyIKNIIQAIMHWUIZ-PIJUOVFKSA-N
MW336.15 g/mol
LogP3.72
Rot. Bonds3

About (2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal

(2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal (PubChem CID 175101359) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is (2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal.

Molecular Properties

Compound Name(2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal
PubChem CID175101359
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name(2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal
SMILESO=C[C@@H](N1CCCC1c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C13H13BrF3NO/c14-10-5-2-1-4-9(10)11-6-3-7-18(11)12(8-19)13(15,16)17/h1-2,4-5,8,11-12H,3,6-7H2/t11?,12-/m1/s1
InChIKeyIKNIIQAIMHWUIZ-PIJUOVFKSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 13496916
1-[2-(3-Bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 62647346
2-[Bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde
CID 118956633
1-[2-(2-Bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 150090396
1-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 155600395
2-Fluoro-2-(2-phenylpyrrolidin-1-yl)propanal
CID 174558441
1-[2-(2-Bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 175101363
2-(2-Bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 176318287
1-[2-(2-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone
CID 52921379
1-[(2-Bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde
CID 62654423
1-[(2-Bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde
CID 62656761
N-[1-(2-bromophenyl)ethyl]-2,2,2-trifluoro-N-propylacetamide
CID 64590932

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal?
The IUPAC name of (2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal (CID 175101359) is (2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal.
What is the SMILES notation for (2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal?
The canonical SMILES for (2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal is O=C[C@@H](N1CCCC1c1ccccc1Br)C(F)(F)F.
What is the InChIKey of (2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal?
The InChIKey is IKNIIQAIMHWUIZ-PIJUOVFKSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-10-5-2-1-4-9(10)11-6-3-7-18(11)12(8-19)13(15,16)17/h1-2,4-5,8,11-12H,3,6-7H2/t11?,12-/m1/s1.
What are the key properties of (2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal?
(2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal has a molecular weight of 336.15 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropanal is sourced from PubChem (CID 175101359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).