2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde

C10H17F2NO — CID 84673169

IUPAC2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde
SMILESCC(F)(F)CCN1CCC(CC=O)C1
InChIInChI=1S/C10H17F2NO/c1-10(11,12)4-6-13-5-2-9(8-13)3-7-14/h7,9H,2-6,8H2,1H3
InChIKeyYYQQOSVPGGLIMS-UHFFFAOYSA-N
MW205.25 g/mol
LogP1.94
Rot. Bonds5

About 2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde

2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde (PubChem CID 84673169) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is 2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde
PubChem CID84673169
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde
SMILESCC(F)(F)CCN1CCC(CC=O)C1
InChIInChI=1S/C10H17F2NO/c1-10(11,12)4-6-13-5-2-9(8-13)3-7-14/h7,9H,2-6,8H2,1H3
InChIKeyYYQQOSVPGGLIMS-UHFFFAOYSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde
CID 156736470
1-(2,2-Difluoropropyl)pyrrolidine-3-carbaldehyde
CID 84655878
2-[1-(2,2-Difluoroethyl)pyrrolidin-3-yl]acetaldehyde
CID 84655880
2-[1-(2,2-Difluoropropyl)pyrrolidin-3-yl]acetaldehyde
CID 84663159
1-(3,3-Difluorobutyl)pyrrolidine-3-carbaldehyde
CID 84663164
2-[1-(3,3-Difluoropropyl)pyrrolidin-3-yl]acetaldehyde
CID 84663166
2-[1-(2,2,2-Trifluoroethyl)pyrrolidin-3-yl]acetaldehyde
CID 84665896
1-(2,2-Difluoropropyl)azepane-4-carbaldehyde
CID 84673161
2-[1-(2,2-Difluoropropyl)piperidin-4-yl]acetaldehyde
CID 84673163
2-[1-(3,3,3-Trifluoropropyl)pyrrolidin-3-yl]acetaldehyde
CID 84676629
1-(3,3-Difluorobutyl)azepane-4-carbaldehyde
CID 84684719
2-[1-(3,3-Difluorobutyl)piperidin-4-yl]acetaldehyde
CID 84684721

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde (CID 84673169) is 2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde is CC(F)(F)CCN1CCC(CC=O)C1.
What is the InChIKey of 2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde?
The InChIKey is YYQQOSVPGGLIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO/c1-10(11,12)4-6-13-5-2-9(8-13)3-7-14/h7,9H,2-6,8H2,1H3.
What are the key properties of 2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde?
2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde has a molecular weight of 205.25 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluorobutyl)pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 84673169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).