2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde

C12H11F2NO — CID 118140760

IUPAC2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde
SMILESC#CCN(C)C(C=O)c1cc(F)ccc1F
InChIInChI=1S/C12H11F2NO/c1-3-6-15(2)12(8-16)10-7-9(13)4-5-11(10)14/h1,4-5,7-8,12H,6H2,2H3
InChIKeyUSBUCADTTBBFLW-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.77
Rot. Bonds4

About 2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde

2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde (PubChem CID 118140760) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde
PubChem CID118140760
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde
SMILESC#CCN(C)C(C=O)c1cc(F)ccc1F
InChIInChI=1S/C12H11F2NO/c1-3-6-15(2)12(8-16)10-7-9(13)4-5-11(10)14/h1,4-5,7-8,12H,6H2,2H3
InChIKeyUSBUCADTTBBFLW-UHFFFAOYSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Dimethylamino)-1-phenylpropan-2-one
CID 13861525
1-Benzylpiperidine-2-carbaldehyde
CID 17915995
2-Phenyl-2-piperidin-1-ylacetaldehyde
CID 24977472
(2S)-2-(dimethylamino)-3-phenylpropanal
CID 54427864
1-(Dimethylamino)-1-phenylbutan-2-one
CID 57164436
N-Acetyl-3-fluoroisomethcathinone
CID 165361892
2-(2-Fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)acetaldehyde
CID 18792710
2-[Fluoro(methyl)amino]-3-phenylpropanal
CID 21660498
2-(Dimethylamino)-2-(4-fluorophenyl)acetaldehyde
CID 22016549
2-(Dimethylamino)-2-(2-fluorophenyl)acetaldehyde
CID 22016551
(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetaldehyde
CID 23387275
1-Butyl-2-(4-fluorophenyl)azepane-3-carbaldehyde
CID 53876789

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde?
The IUPAC name of 2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde (CID 118140760) is 2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde.
What is the SMILES notation for 2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde?
The canonical SMILES for 2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde is C#CCN(C)C(C=O)c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde?
The InChIKey is USBUCADTTBBFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-3-6-15(2)12(8-16)10-7-9(13)4-5-11(10)14/h1,4-5,7-8,12H,6H2,2H3.
What are the key properties of 2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde?
2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde has a molecular weight of 223.22 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde is sourced from PubChem (CID 118140760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).