1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde

C19H17F4NO — CID 88942129

IUPAC1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde
SMILESCC1(c2c(F)cc(F)c(F)c2F)CN(Cc2ccccc2)CC1C=O
InChIInChI=1S/C19H17F4NO/c1-19(16-14(20)7-15(21)17(22)18(16)23)11-24(9-13(19)10-25)8-12-5-3-2-4-6-12/h2-7,10,13H,8-9,11H2,1H3
InChIKeyKPQLJQNMNFRDEG-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.83
Rot. Bonds4

About 1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde

1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde (PubChem CID 88942129) has the molecular formula C19H17F4NO and a molecular weight of 351.34 g/mol. Its IUPAC name is 1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde
PubChem CID88942129
Molecular FormulaC19H17F4NO
Molecular Weight351.34 g/mol
Exact Mass351.12
IUPAC Name1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde
SMILESCC1(c2c(F)cc(F)c(F)c2F)CN(Cc2ccccc2)CC1C=O
InChIInChI=1S/C19H17F4NO/c1-19(16-14(20)7-15(21)17(22)18(16)23)11-24(9-13(19)10-25)8-12-5-3-2-4-6-12/h2-7,10,13H,8-9,11H2,1H3
InChIKeyKPQLJQNMNFRDEG-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-8-oxa-2-azaspiro[4.5]decane-4-carbaldehyde
CID 170758168
(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 129374464
(3S,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidin-3-amine
CID 124869772
(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 124633983
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
2-(1-benzyl-4,4-dimethylpyrrolidin-3-yl)ethanamine
CID 70113914
2-(1-benzyl-4,4-difluoro-5-methylpiperidin-3-yl)acetaldehyde
CID 171525912
(7S)-9-benzyl-6-oxa-9-azaspiro[4.5]decane-7-carbaldehyde
CID 118356567
1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde
CID 174872704
[(3R,4R)-1-benzyl-4-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 124869795
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390
(2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl)methanol
CID 131676554

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde?
The IUPAC name of 1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde (CID 88942129) is 1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde is CC1(c2c(F)cc(F)c(F)c2F)CN(Cc2ccccc2)CC1C=O.
What is the InChIKey of 1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde?
The InChIKey is KPQLJQNMNFRDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO/c1-19(16-14(20)7-15(21)17(22)18(16)23)11-24(9-13(19)10-25)8-12-5-3-2-4-6-12/h2-7,10,13H,8-9,11H2,1H3.
What are the key properties of 1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde?
1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde has a molecular weight of 351.34 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methyl-4-(2,3,4,6-tetrafluorophenyl)pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 88942129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).