2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride

C10H14ClF4N3O — CID 126623916

IUPAC2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride
SMILESCl.F[C@H]1CN[C@H](c2nnc(CCCC(F)(F)F)o2)C1
InChIInChI=1S/C10H13F4N3O.ClH/c11-6-4-7(15-5-6)9-17-16-8(18-9)2-1-3-10(12,13)14;/h6-7,15H,1-5H2;1H/t6-,7+;/m1./s1
InChIKeyGASFTFMLMUMCNS-HHQFNNIRSA-N
MW303.69 g/mol
LogP2.75
Rot. Bonds4

About 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride

2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride (PubChem CID 126623916) has the molecular formula C10H14ClF4N3O and a molecular weight of 303.69 g/mol. Its IUPAC name is 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride
PubChem CID126623916
Molecular FormulaC10H14ClF4N3O
Molecular Weight303.69 g/mol
Exact Mass303.08
IUPAC Name2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride
SMILESCl.F[C@H]1CN[C@H](c2nnc(CCCC(F)(F)F)o2)C1
InChIInChI=1S/C10H13F4N3O.ClH/c11-6-4-7(15-5-6)9-17-16-8(18-9)2-1-3-10(12,13)14;/h6-7,15H,1-5H2;1H/t6-,7+;/m1./s1
InChIKeyGASFTFMLMUMCNS-HHQFNNIRSA-N
XLogP2.75
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.69
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride (CID 126623916) is 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride is Cl.F[C@H]1CN[C@H](c2nnc(CCCC(F)(F)F)o2)C1.
What is the InChIKey of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride?
The InChIKey is GASFTFMLMUMCNS-HHQFNNIRSA-N. The full InChI is InChI=1S/C10H13F4N3O.ClH/c11-6-4-7(15-5-6)9-17-16-8(18-9)2-1-3-10(12,13)14;/h6-7,15H,1-5H2;1H/t6-,7+;/m1./s1.
What are the key properties of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride?
2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride has a molecular weight of 303.69 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 126623916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).