3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine

C16H29F3N2 — CID 147083093

IUPAC3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine
SMILESCC(C)(CCC(C)(C)N1CCC(F)(F)C1)N1CC[C@@H](F)C1
InChIInChI=1S/C16H29F3N2/c1-14(2,20-9-5-13(17)11-20)6-7-15(3,4)21-10-8-16(18,19)12-21/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyBHHTUTMZHDWQAQ-CYBMUJFWSA-N
MW306.42 g/mol
LogP3.71
Rot. Bonds5

About 3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine

3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine (PubChem CID 147083093) has the molecular formula C16H29F3N2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine
PubChem CID147083093
Molecular FormulaC16H29F3N2
Molecular Weight306.42 g/mol
Exact Mass306.23
IUPAC Name3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine
SMILESCC(C)(CCC(C)(C)N1CCC(F)(F)C1)N1CC[C@@H](F)C1
InChIInChI=1S/C16H29F3N2/c1-14(2,20-9-5-13(17)11-20)6-7-15(3,4)21-10-8-16(18,19)12-21/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyBHHTUTMZHDWQAQ-CYBMUJFWSA-N
XLogP3.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine?
The IUPAC name of 3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine (CID 147083093) is 3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine.
What is the SMILES notation for 3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine?
The canonical SMILES for 3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine is CC(C)(CCC(C)(C)N1CCC(F)(F)C1)N1CC[C@@H](F)C1.
What is the InChIKey of 3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine?
The InChIKey is BHHTUTMZHDWQAQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H29F3N2/c1-14(2,20-9-5-13(17)11-20)6-7-15(3,4)21-10-8-16(18,19)12-21/h13H,5-12H2,1-4H3/t13-/m1/s1.
What are the key properties of 3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine?
3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine has a molecular weight of 306.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]pyrrolidine is sourced from PubChem (CID 147083093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).