(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde

C6H8F3NO — CID 89173923

IUPAC(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1C[C@@H](C(F)(F)F)CN1
InChIInChI=1S/C6H8F3NO/c7-6(8,9)4-1-5(3-11)10-2-4/h3-5,10H,1-2H2/t4-,5+/m1/s1
InChIKeyKZMUXTRWPFYRLX-UHNVWZDZSA-N
MW167.13 g/mol
LogP0.73
Rot. Bonds1

About (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde

(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde (PubChem CID 89173923) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde
PubChem CID89173923
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1C[C@@H](C(F)(F)F)CN1
InChIInChI=1S/C6H8F3NO/c7-6(8,9)4-1-5(3-11)10-2-4/h3-5,10H,1-2H2/t4-,5+/m1/s1
InChIKeyKZMUXTRWPFYRLX-UHNVWZDZSA-N
XLogP0.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde (CID 89173923) is (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde is O=C[C@@H]1C[C@@H](C(F)(F)F)CN1.
What is the InChIKey of (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde?
The InChIKey is KZMUXTRWPFYRLX-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H8F3NO/c7-6(8,9)4-1-5(3-11)10-2-4/h3-5,10H,1-2H2/t4-,5+/m1/s1.
What are the key properties of (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde?
(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde has a molecular weight of 167.13 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 89173923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).