(2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde

C8H11F2NO — CID 176875081

IUPAC(2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde
SMILESO=C[C@H]1[C@@H](C2CC2)N1CC(F)F
InChIInChI=1S/C8H11F2NO/c9-7(10)3-11-6(4-12)8(11)5-1-2-5/h4-8H,1-3H2/t6-,8+,11?/m0/s1
InChIKeyKGSHIJQLZGRVFB-FXGWYQFXSA-N
MW175.18 g/mol
LogP0.91
Rot. Bonds4

About (2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde

(2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde (PubChem CID 176875081) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is (2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde
PubChem CID176875081
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde
SMILESO=C[C@H]1[C@@H](C2CC2)N1CC(F)F
InChIInChI=1S/C8H11F2NO/c9-7(10)3-11-6(4-12)8(11)5-1-2-5/h4-8H,1-3H2/t6-,8+,11?/m0/s1
InChIKeyKGSHIJQLZGRVFB-FXGWYQFXSA-N
XLogP0.91
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde
CID 166497008
1-(2,2-difluoroethyl)azepane-2-carbaldehyde
CID 84663152
9-(2,2-difluoroethyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 115408731
2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 130986086
2-[1-(2,2-difluoroethyl)pyrrolidin-2-yl]acetaldehyde
CID 84655882
2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 130628620
bicyclo[2.2.1]heptane-2,3-dicarbaldehyde
CID 13411221
2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 135072267
(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 132564041
(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane
CID 140929478
bicyclo[2.2.1]heptane-7-carbaldehyde
CID 84647822
5-cyclopentyl-1-(2,2-difluoroethyl)-1,3-diazinane-2,4,6-trione
CID 112601416

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde?
The IUPAC name of (2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde (CID 176875081) is (2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde.
What is the SMILES notation for (2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde?
The canonical SMILES for (2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde is O=C[C@H]1[C@@H](C2CC2)N1CC(F)F.
What is the InChIKey of (2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde?
The InChIKey is KGSHIJQLZGRVFB-FXGWYQFXSA-N. The full InChI is InChI=1S/C8H11F2NO/c9-7(10)3-11-6(4-12)8(11)5-1-2-5/h4-8H,1-3H2/t6-,8+,11?/m0/s1.
What are the key properties of (2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde?
(2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde has a molecular weight of 175.18 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-cyclopropyl-1-(2,2-difluoroethyl)aziridine-2-carbaldehyde is sourced from PubChem (CID 176875081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).