1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid

C17H27F2NO2 — CID 143435697

IUPAC1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid
SMILESCC.CC(C)(C)N1CCC(c2ccc(F)cc2F)C1.O=CO
InChIInChI=1S/C14H19F2N.C2H6.CH2O2/c1-14(2,3)17-7-6-10(9-17)12-5-4-11(15)8-13(12)16;1-2;2-1-3/h4-5,8,10H,6-7,9H2,1-3H3;1-2H3;1H,(H,2,3)
InChIKeySZINXTRREADSAQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.28
Rot. Bonds1

About 1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid

1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid (PubChem CID 143435697) has the molecular formula C17H27F2NO2 and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid.

Molecular Properties

Compound Name1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid
PubChem CID143435697
Molecular FormulaC17H27F2NO2
Molecular Weight315.40 g/mol
Exact Mass315.20
IUPAC Name1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid
SMILESCC.CC(C)(C)N1CCC(c2ccc(F)cc2F)C1.O=CO
InChIInChI=1S/C14H19F2N.C2H6.CH2O2/c1-14(2,3)17-7-6-10(9-17)12-5-4-11(15)8-13(12)16;1-2;2-1-3/h4-5,8,10H,6-7,9H2,1-3H3;1-2H3;1H,(H,2,3)
InChIKeySZINXTRREADSAQ-UHFFFAOYSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane
CID 143435632
(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide
CID 142165833
2,4-difluoro-1-(3-methylidenecyclopentyl)benzene;ethane;formic acid
CID 143445784
(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde
CID 142165713
(3R)-3-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine
CID 142165697
1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide
CID 143183921
4-(2,4-difluorophenyl)-1-propan-2-ylpiperidine
CID 59361746
N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide
CID 143183896
2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine
CID 171633035
(1-tert-butylpiperidin-4-yl)-(2,4-difluorophenyl)methanol
CID 118309422
methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate
CID 160645976
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid?
The IUPAC name of 1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid (CID 143435697) is 1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid.
What is the SMILES notation for 1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid?
The canonical SMILES for 1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid is CC.CC(C)(C)N1CCC(c2ccc(F)cc2F)C1.O=CO.
What is the InChIKey of 1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid?
The InChIKey is SZINXTRREADSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N.C2H6.CH2O2/c1-14(2,3)17-7-6-10(9-17)12-5-4-11(15)8-13(12)16;1-2;2-1-3/h4-5,8,10H,6-7,9H2,1-3H3;1-2H3;1H,(H,2,3).
What are the key properties of 1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid?
1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid has a molecular weight of 315.40 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid is sourced from PubChem (CID 143435697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).