(2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde

C13H15BrFNO — CID 89239465

IUPAC(2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde
SMILESO=C[C@H](Br)c1ccc(CN2CCC(F)C2)cc1
InChIInChI=1S/C13H15BrFNO/c14-13(9-17)11-3-1-10(2-4-11)7-16-6-5-12(15)8-16/h1-4,9,12-13H,5-8H2/t12?,13-/m0/s1
InChIKeyNNPAHAMFWFYCGH-ABLWVSNPSA-N
MW300.17 g/mol
LogP2.87
Rot. Bonds4

About (2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde

(2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde (PubChem CID 89239465) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is (2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde.

Molecular Properties

Compound Name(2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde
PubChem CID89239465
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name(2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde
SMILESO=C[C@H](Br)c1ccc(CN2CCC(F)C2)cc1
InChIInChI=1S/C13H15BrFNO/c14-13(9-17)11-3-1-10(2-4-11)7-16-6-5-12(15)8-16/h1-4,9,12-13H,5-8H2/t12?,13-/m0/s1
InChIKeyNNPAHAMFWFYCGH-ABLWVSNPSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde
CID 89239415
3-fluoro-1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 138715501
4-[(3-fluoropiperidin-1-yl)methyl]pyridine
CID 171701781
(3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate
CID 155724928
4-[(4-fluoropiperidin-1-yl)methyl]aniline
CID 68980822
1-[[4-(difluoromethyl)phenyl]methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 120834027
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]propan-2-amine
CID 83986159
(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-amine
CID 53256327
4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259897
tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
CID 59239835
1-[(4-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 75994008
1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53422149

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde?
The IUPAC name of (2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde (CID 89239465) is (2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde.
What is the SMILES notation for (2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde?
The canonical SMILES for (2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde is O=C[C@H](Br)c1ccc(CN2CCC(F)C2)cc1.
What is the InChIKey of (2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde?
The InChIKey is NNPAHAMFWFYCGH-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H15BrFNO/c14-13(9-17)11-3-1-10(2-4-11)7-16-6-5-12(15)8-16/h1-4,9,12-13H,5-8H2/t12?,13-/m0/s1.
What are the key properties of (2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde?
(2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde has a molecular weight of 300.17 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde is sourced from PubChem (CID 89239465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).