2-(trifluoromethyl)pyrrolidine-1-carbaldehyde

C6H8F3NO — CID 87727190

IUPAC2-(trifluoromethyl)pyrrolidine-1-carbaldehyde
SMILESO=CN1CCCC1C(F)(F)F
InChIInChI=1S/C6H8F3NO/c7-6(8,9)5-2-1-3-10(5)4-11/h4-5H,1-3H2
InChIKeyIWOUUSUIWXZHFH-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.17
Rot. Bonds1

About 2-(trifluoromethyl)pyrrolidine-1-carbaldehyde

2-(trifluoromethyl)pyrrolidine-1-carbaldehyde (PubChem CID 87727190) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 2-(trifluoromethyl)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-(trifluoromethyl)pyrrolidine-1-carbaldehyde
PubChem CID87727190
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name2-(trifluoromethyl)pyrrolidine-1-carbaldehyde
SMILESO=CN1CCCC1C(F)(F)F
InChIInChI=1S/C6H8F3NO/c7-6(8,9)5-2-1-3-10(5)4-11/h4-5H,1-3H2
InChIKeyIWOUUSUIWXZHFH-UHFFFAOYSA-N
XLogP1.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.17
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

2,2,2-Trifluoro-1-(2-methylpyrrolidin-1-yl)ethanone
CID 21355182
3,3-Difluoropyrrolidine-1-carbaldehyde
CID 57455265
1-[2-(Trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 68027505
2-(Trifluoromethyl)pyrrolidine-1-carbonyl chloride
CID 88541375
1-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 89583874
1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]ethanone
CID 89681966
2,2-Difluoropyrrolidine-1-carbaldehyde
CID 90999327
1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 130693743
4,4-Difluoro-2-methylpyrrolidine-1-carbaldehyde
CID 132077029
(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl iodide
CID 132238496
4-Fluoro-2-methylpyrrolidine-1-carbaldehyde
CID 134570954
3,3-Difluoropyrrolidine-1-carbaldehyde;dihydrochloride
CID 140095547

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-(trifluoromethyl)pyrrolidine-1-carbaldehyde (CID 87727190) is 2-(trifluoromethyl)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-(trifluoromethyl)pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-(trifluoromethyl)pyrrolidine-1-carbaldehyde is O=CN1CCCC1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)pyrrolidine-1-carbaldehyde?
The InChIKey is IWOUUSUIWXZHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c7-6(8,9)5-2-1-3-10(5)4-11/h4-5H,1-3H2.
What are the key properties of 2-(trifluoromethyl)pyrrolidine-1-carbaldehyde?
2-(trifluoromethyl)pyrrolidine-1-carbaldehyde has a molecular weight of 167.13 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 87727190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).