2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde

C12H13F2NO — CID 135332942

IUPAC2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde
SMILESO=CCc1cc(F)cc([C@H]2C[C@H](F)CN2)c1
InChIInChI=1S/C12H13F2NO/c13-10-4-8(1-2-16)3-9(5-10)12-6-11(14)7-15-12/h2-5,11-12,15H,1,6-7H2/t11-,12+/m0/s1
InChIKeyZVXHIMWNIUYXGL-NWDGAFQWSA-N
MW225.24 g/mol
LogP1.94
Rot. Bonds3

About 2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde

2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde (PubChem CID 135332942) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde
PubChem CID135332942
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde
SMILESO=CCc1cc(F)cc([C@H]2C[C@H](F)CN2)c1
InChIInChI=1S/C12H13F2NO/c13-10-4-8(1-2-16)3-9(5-10)12-6-11(14)7-15-12/h2-5,11-12,15H,1,6-7H2/t11-,12+/m0/s1
InChIKeyZVXHIMWNIUYXGL-NWDGAFQWSA-N
XLogP1.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Fluorophenyl)pyrrolidin-2-one
CID 13293373
(5S)-5-(3,5-difluorophenyl)pyrrolidin-2-one
CID 130721350
(1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde
CID 11959233
(R)-5-(4-Fluorophenyl)pyrrolidin-2-one
CID 13293374
(S)-5-(4-Fluorophenyl)pyrrolidin-2-one
CID 13293375
2-Amino-2-(4-fluorophenyl)acetaldehyde
CID 20381279
2-Amino-2-(3-fluorophenyl)acetaldehyde
CID 20381330
2-Amino-2-(2-fluorophenyl)acetaldehyde
CID 21752657
1-[5-(4-Fluorophenyl)pyrrolidin-3-yl]ethanone
CID 57512818
5-(3,4-Difluorophenyl)pyrrolidin-2-one
CID 58915238
(3S)-3-(3-fluorophenyl)-3-(methylamino)propanal
CID 59018516
(R)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 59485901

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde (CID 135332942) is 2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde is O=CCc1cc(F)cc([C@H]2C[C@H](F)CN2)c1.
What is the InChIKey of 2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde?
The InChIKey is ZVXHIMWNIUYXGL-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H13F2NO/c13-10-4-8(1-2-16)3-9(5-10)12-6-11(14)7-15-12/h2-5,11-12,15H,1,6-7H2/t11-,12+/m0/s1.
What are the key properties of 2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde?
2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde has a molecular weight of 225.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]phenyl]acetaldehyde is sourced from PubChem (CID 135332942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).