1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde

C8H12F3NO — CID 84665895

IUPAC1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1CCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c9-8(10,11)3-5-12-4-1-2-7(12)6-13/h6-7H,1-5H2
InChIKeyCNNDCLHTRTXSKK-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.60
Rot. Bonds3

About 1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde

1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde (PubChem CID 84665895) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde
PubChem CID84665895
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1CCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c9-8(10,11)3-5-12-4-1-2-7(12)6-13/h6-7H,1-5H2
InChIKeyCNNDCLHTRTXSKK-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.60
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

2-(3,3,3-trifluoropropyl)-2-azabicyclo[4.1.0]heptane
CID 130608809
1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbaldehyde
CID 102567892
(2S)-1-ethylpyrrolidine-2-carbaldehyde;hydrochloride
CID 142656328
(2S)-1-(2-phenylethyl)pyrrolidine-2-carbaldehyde
CID 89344949
1-(2-fluoroethyl)azetidine-2-carbaldehyde
CID 175419767
[1-(3,3,3-trifluoropropyl)piperidin-2-yl]methanamine
CID 64566095
2-methyl-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]propan-1-amine
CID 64567531
2-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339029
1-hexylpiperidine-2-carbaldehyde
CID 62655866
[1-(3,3,3-trifluoropropyl)piperidin-2-yl]methanamine;hydrochloride
CID 119916056
1-heptylpiperidine-2-carbaldehyde
CID 62655864
1-(2,2-difluoroethyl)azepane-2-carbaldehyde
CID 84663152

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde (CID 84665895) is 1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde is O=CC1CCCN1CCC(F)(F)F.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde?
The InChIKey is CNNDCLHTRTXSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c9-8(10,11)3-5-12-4-1-2-7(12)6-13/h6-7H,1-5H2.
What are the key properties of 1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde?
1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde has a molecular weight of 195.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 84665895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).