3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine

C36H76FN5 — CID 163934416

IUPAC3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine
SMILESCC(C)N1CC(C)(F)C1.CC(C)N1CCC1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1
InChIInChI=1S/2C8H17N.C7H14FN.C7H15N.C6H13N/c2*1-8(2)9-6-4-3-5-7-9;1-6(2)9-4-7(3,8)5-9;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7/h2*8H,3-7H2,1-2H3;6H,4-5H2,1-3H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyRLMAWOGSXVDQIO-UHFFFAOYSA-N
MW598.04 g/mol
LogP7.79
Rot. Bonds5

About 3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine

3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine (PubChem CID 163934416) has the molecular formula C36H76FN5 and a molecular weight of 598.04 g/mol. Its IUPAC name is 3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine
PubChem CID163934416
Molecular FormulaC36H76FN5
Molecular Weight598.04 g/mol
Exact Mass597.61
IUPAC Name3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine
SMILESCC(C)N1CC(C)(F)C1.CC(C)N1CCC1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1
InChIInChI=1S/2C8H17N.C7H14FN.C7H15N.C6H13N/c2*1-8(2)9-6-4-3-5-7-9;1-6(2)9-4-7(3,8)5-9;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7/h2*8H,3-7H2,1-2H3;6H,4-5H2,1-3H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyRLMAWOGSXVDQIO-UHFFFAOYSA-N
XLogP7.79
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.04
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine?
The IUPAC name of 3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine (CID 163934416) is 3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine.
What is the SMILES notation for 3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine?
The canonical SMILES for 3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine is CC(C)N1CC(C)(F)C1.CC(C)N1CCC1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.
What is the InChIKey of 3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine?
The InChIKey is RLMAWOGSXVDQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17N.C7H14FN.C7H15N.C6H13N/c2*1-8(2)9-6-4-3-5-7-9;1-6(2)9-4-7(3,8)5-9;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7/h2*8H,3-7H2,1-2H3;6H,4-5H2,1-3H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3.
What are the key properties of 3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine?
3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine has a molecular weight of 598.04 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-1-propan-2-ylazetidine;1-propan-2-ylazetidine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine is sourced from PubChem (CID 163934416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).