3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde

C12H12F3NO — CID 175289207

IUPAC3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)11-3-1-9(2-4-11)10-5-6-16(7-10)8-17/h1-4,8,10H,5-7H2
InChIKeyOAYNBBXSKDMILM-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.65
Rot. Bonds2

About 3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde

3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde (PubChem CID 175289207) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
PubChem CID175289207
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)11-3-1-9(2-4-11)10-5-6-16(7-10)8-17/h1-4,8,10H,5-7H2
InChIKeyOAYNBBXSKDMILM-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-phenylpyrrolidine-1-carbaldehyde
CID 175059746
3-pyridin-4-ylpyrrolidine-1-carbaldehyde
CID 89171027
5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
CID 175777425
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449
4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde
CID 175289226
(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 175509150
1,2-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine;formamide
CID 175101882
3-(1H-pyrazol-4-yl)pyrrolidine-1-carbaldehyde
CID 91576936
1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 155764118
5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
CID 151997556
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]-3-phenylurea
CID 154839225
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde
CID 174630006

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde (CID 175289207) is 3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde is O=CN1CCC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde?
The InChIKey is OAYNBBXSKDMILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-12(14,15)11-3-1-9(2-4-11)10-5-6-16(7-10)8-17/h1-4,8,10H,5-7H2.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde?
3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 243.23 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 175289207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).