3-(2-fluorobut-3-yn-2-yl)pyrrolidine

C8H12FN — CID 127016517

IUPAC3-(2-fluorobut-3-yn-2-yl)pyrrolidine
SMILESC#CC(C)(F)C1CCNC1
InChIInChI=1S/C8H12FN/c1-3-8(2,9)7-4-5-10-6-7/h1,7,10H,4-6H2,2H3
InChIKeyAFHCQAVQYGINMV-UHFFFAOYSA-N
MW141.19 g/mol
LogP0.96
Rot. Bonds1

About 3-(2-fluorobut-3-yn-2-yl)pyrrolidine

3-(2-fluorobut-3-yn-2-yl)pyrrolidine (PubChem CID 127016517) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is 3-(2-fluorobut-3-yn-2-yl)pyrrolidine.

Molecular Properties

Compound Name3-(2-fluorobut-3-yn-2-yl)pyrrolidine
PubChem CID127016517
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name3-(2-fluorobut-3-yn-2-yl)pyrrolidine
SMILESC#CC(C)(F)C1CCNC1
InChIInChI=1S/C8H12FN/c1-3-8(2,9)7-4-5-10-6-7/h1,7,10H,4-6H2,2H3
InChIKeyAFHCQAVQYGINMV-UHFFFAOYSA-N
XLogP0.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(1,1-difluoroethyl)pyrrolidine
CID 154810011
3-(1,1-difluoro-3,3-dimethylbutyl)pyrrolidine
CID 115058342
2-[(3S)-pyrrolidin-3-yl]propan-2-ol;sulfane
CID 160675736
3-(1,1-difluoro-2-methylpropyl)pyrrolidine;hydrochloride
CID 115058424
3-fluoro-N-methyl-3-pyrrolidin-3-ylbutan-1-amine
CID 105435897
4-(1,1-difluoroethyl)piperidine;hydrochloride
CID 84718975
3-(2-fluoro-1-methoxypropan-2-yl)piperidine
CID 112564846
3-fluoro-3-pyrrolidin-3-ylbutanoic acid
CID 105436039
3-(1,1-difluoro-3-methylbutyl)pyrrolidine
CID 105436998
methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid
CID 175791959
4-(1,1-difluoro-2,2-dimethylpropyl)piperidine;hydrochloride
CID 115058491
3-(5-methyldecan-5-yl)pyrrolidine
CID 139342176

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorobut-3-yn-2-yl)pyrrolidine?
The IUPAC name of 3-(2-fluorobut-3-yn-2-yl)pyrrolidine (CID 127016517) is 3-(2-fluorobut-3-yn-2-yl)pyrrolidine.
What is the SMILES notation for 3-(2-fluorobut-3-yn-2-yl)pyrrolidine?
The canonical SMILES for 3-(2-fluorobut-3-yn-2-yl)pyrrolidine is C#CC(C)(F)C1CCNC1.
What is the InChIKey of 3-(2-fluorobut-3-yn-2-yl)pyrrolidine?
The InChIKey is AFHCQAVQYGINMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN/c1-3-8(2,9)7-4-5-10-6-7/h1,7,10H,4-6H2,2H3.
What are the key properties of 3-(2-fluorobut-3-yn-2-yl)pyrrolidine?
3-(2-fluorobut-3-yn-2-yl)pyrrolidine has a molecular weight of 141.19 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorobut-3-yn-2-yl)pyrrolidine is sourced from PubChem (CID 127016517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).