3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine

C12H23F2N — CID 146620739

IUPAC3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine
SMILESCCCCC(C)(CC)N1CCC(F)(F)C1
InChIInChI=1S/C12H23F2N/c1-4-6-7-11(3,5-2)15-9-8-12(13,14)10-15/h4-10H2,1-3H3
InChIKeyCMZKQTXAEWBTDO-UHFFFAOYSA-N
MW219.32 g/mol
LogP3.69
Rot. Bonds5

About 3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine

3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine (PubChem CID 146620739) has the molecular formula C12H23F2N and a molecular weight of 219.32 g/mol. Its IUPAC name is 3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine
PubChem CID146620739
Molecular FormulaC12H23F2N
Molecular Weight219.32 g/mol
Exact Mass219.18
IUPAC Name3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine
SMILESCCCCC(C)(CC)N1CCC(F)(F)C1
InChIInChI=1S/C12H23F2N/c1-4-6-7-11(3,5-2)15-9-8-12(13,14)10-15/h4-10H2,1-3H3
InChIKeyCMZKQTXAEWBTDO-UHFFFAOYSA-N
XLogP3.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine?
The IUPAC name of 3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine (CID 146620739) is 3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine.
What is the SMILES notation for 3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine?
The canonical SMILES for 3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine is CCCCC(C)(CC)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine?
The InChIKey is CMZKQTXAEWBTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N/c1-4-6-7-11(3,5-2)15-9-8-12(13,14)10-15/h4-10H2,1-3H3.
What are the key properties of 3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine?
3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine has a molecular weight of 219.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(3-methylheptan-3-yl)pyrrolidine is sourced from PubChem (CID 146620739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).