2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde

C13H14F3NO2 — CID 90911845

IUPAC2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde
SMILESO=CCN1CCC(Oc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)11-3-1-2-4-12(11)19-10-5-6-17(9-10)7-8-18/h1-4,8,10H,5-7,9H2
InChIKeyMNCZQBUBMPCDBS-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.36
Rot. Bonds4

About 2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde

2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde (PubChem CID 90911845) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde
PubChem CID90911845
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde
SMILESO=CCN1CCC(Oc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)11-3-1-2-4-12(11)19-10-5-6-17(9-10)7-8-18/h1-4,8,10H,5-7,9H2
InChIKeyMNCZQBUBMPCDBS-UHFFFAOYSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
2-(3-phenylmethoxypyrrolidin-1-yl)acetaldehyde
CID 131071412
2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole
CID 91253125
(3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
CID 25052480
(3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
CID 145485995
6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 54259433
1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol
CID 110910733
5-(1H-pyrazol-4-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine
CID 141215372
2-[4-[2-(trifluoromethoxy)phenoxy]piperidin-1-yl]acetamide
CID 67524476
2-[1-(2-oxoethyl)pyrrolidin-3-yl]oxypyrimidine-4-carboxamide
CID 170715145
3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propan-1-amine
CID 15624038
1-(1-ethylpyrrolidin-3-yl)-2-[2-(trifluoromethyl)phenoxy]ethanamine
CID 117237301

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde?
The IUPAC name of 2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde (CID 90911845) is 2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde is O=CCN1CCC(Oc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde?
The InChIKey is MNCZQBUBMPCDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)11-3-1-2-4-12(11)19-10-5-6-17(9-10)7-8-18/h1-4,8,10H,5-7,9H2.
What are the key properties of 2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde?
2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde has a molecular weight of 273.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde is sourced from PubChem (CID 90911845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).