(3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride

C7H10ClF2N — CID 172899217

IUPAC(3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride
SMILESC#C[C@@H]1CNC[C@H]1C(F)F.Cl
InChIInChI=1S/C7H9F2N.ClH/c1-2-5-3-10-4-6(5)7(8)9;/h1,5-7,10H,3-4H2;1H/t5-,6-;/m1./s1
InChIKeyPFHRFRRJEGRQJK-KGZKBUQUSA-N
MW181.61 g/mol
LogP1.14
Rot. Bonds1

About (3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride

(3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride (PubChem CID 172899217) has the molecular formula C7H10ClF2N and a molecular weight of 181.61 g/mol. Its IUPAC name is (3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride
PubChem CID172899217
Molecular FormulaC7H10ClF2N
Molecular Weight181.61 g/mol
Exact Mass181.05
IUPAC Name(3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride
SMILESC#C[C@@H]1CNC[C@H]1C(F)F.Cl
InChIInChI=1S/C7H9F2N.ClH/c1-2-5-3-10-4-6(5)7(8)9;/h1,5-7,10H,3-4H2;1H/t5-,6-;/m1./s1
InChIKeyPFHRFRRJEGRQJK-KGZKBUQUSA-N
XLogP1.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.61
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride?
The IUPAC name of (3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride (CID 172899217) is (3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride.
What is the SMILES notation for (3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride?
The canonical SMILES for (3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride is C#C[C@@H]1CNC[C@H]1C(F)F.Cl.
What is the InChIKey of (3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride?
The InChIKey is PFHRFRRJEGRQJK-KGZKBUQUSA-N. The full InChI is InChI=1S/C7H9F2N.ClH/c1-2-5-3-10-4-6(5)7(8)9;/h1,5-7,10H,3-4H2;1H/t5-,6-;/m1./s1.
What are the key properties of (3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride?
(3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride has a molecular weight of 181.61 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(difluoromethyl)-4-ethynylpyrrolidine;hydrochloride is sourced from PubChem (CID 172899217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).