3-(1,1-difluoro-3-methylbutyl)pyrrolidine

C9H17F2N — CID 105436998

IUPAC3-(1,1-difluoro-3-methylbutyl)pyrrolidine
SMILESCC(C)CC(F)(F)C1CCNC1
InChIInChI=1S/C9H17F2N/c1-7(2)5-9(10,11)8-3-4-12-6-8/h7-8,12H,3-6H2,1-2H3
InChIKeyGRGFBWPQCYACBO-UHFFFAOYSA-N
MW177.24 g/mol
LogP2.28
Rot. Bonds3

About 3-(1,1-difluoro-3-methylbutyl)pyrrolidine

3-(1,1-difluoro-3-methylbutyl)pyrrolidine (PubChem CID 105436998) has the molecular formula C9H17F2N and a molecular weight of 177.24 g/mol. Its IUPAC name is 3-(1,1-difluoro-3-methylbutyl)pyrrolidine.

Molecular Properties

Compound Name3-(1,1-difluoro-3-methylbutyl)pyrrolidine
PubChem CID105436998
Molecular FormulaC9H17F2N
Molecular Weight177.24 g/mol
Exact Mass177.13
IUPAC Name3-(1,1-difluoro-3-methylbutyl)pyrrolidine
SMILESCC(C)CC(F)(F)C1CCNC1
InChIInChI=1S/C9H17F2N/c1-7(2)5-9(10,11)8-3-4-12-6-8/h7-8,12H,3-6H2,1-2H3
InChIKeyGRGFBWPQCYACBO-UHFFFAOYSA-N
XLogP2.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(1,1-difluoro-3,3-dimethylbutyl)pyrrolidine
CID 115058342
3-(1,1-difluoro-2-methylpropyl)pyrrolidine;hydrochloride
CID 115058424
(3R)-3-(1,1-difluoroethyl)pyrrolidine
CID 154810011
3-(2-fluoro-4-methylpentan-2-yl)azetidine
CID 105431358
3-(1,1-difluoropropyl)piperidine;hydrochloride
CID 115058466
3-fluoro-N-methyl-3-pyrrolidin-3-ylbutan-1-amine
CID 105435897
3-(1,1-difluoro-2-methylpropyl)piperidine
CID 83855168
3-(2-fluorobut-3-yn-2-yl)pyrrolidine
CID 127016517
3-fluoro-3-pyrrolidin-3-ylbutanoic acid
CID 105436039
4-(2,2-difluoro-4-methylpentyl)azepane
CID 105474641
3-(5-methyldecan-5-yl)pyrrolidine
CID 139342176
5-methyl-3-(trifluoromethyl)azepane
CID 176694469

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-3-methylbutyl)pyrrolidine?
The IUPAC name of 3-(1,1-difluoro-3-methylbutyl)pyrrolidine (CID 105436998) is 3-(1,1-difluoro-3-methylbutyl)pyrrolidine.
What is the SMILES notation for 3-(1,1-difluoro-3-methylbutyl)pyrrolidine?
The canonical SMILES for 3-(1,1-difluoro-3-methylbutyl)pyrrolidine is CC(C)CC(F)(F)C1CCNC1.
What is the InChIKey of 3-(1,1-difluoro-3-methylbutyl)pyrrolidine?
The InChIKey is GRGFBWPQCYACBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N/c1-7(2)5-9(10,11)8-3-4-12-6-8/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 3-(1,1-difluoro-3-methylbutyl)pyrrolidine?
3-(1,1-difluoro-3-methylbutyl)pyrrolidine has a molecular weight of 177.24 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-3-methylbutyl)pyrrolidine is sourced from PubChem (CID 105436998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).