4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole

C13H13F2N3S — CID 139302679

IUPAC4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole
SMILESFc1ccc([C@H]2CCN(Cc3csnn3)C2)cc1F
InChIInChI=1S/C13H13F2N3S/c14-12-2-1-9(5-13(12)15)10-3-4-18(6-10)7-11-8-19-17-16-11/h1-2,5,8,10H,3-4,6-7H2/t10-/m0/s1
InChIKeyJOJFVYAVFLZPEF-JTQLQIEISA-N
MW281.33 g/mol
LogP2.81
Rot. Bonds3

About 4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole

4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole (PubChem CID 139302679) has the molecular formula C13H13F2N3S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole
PubChem CID139302679
Molecular FormulaC13H13F2N3S
Molecular Weight281.33 g/mol
Exact Mass281.08
IUPAC Name4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole
SMILESFc1ccc([C@H]2CCN(Cc3csnn3)C2)cc1F
InChIInChI=1S/C13H13F2N3S/c14-12-2-1-9(5-13(12)15)10-3-4-18(6-10)7-11-8-19-17-16-11/h1-2,5,8,10H,3-4,6-7H2/t10-/m0/s1
InChIKeyJOJFVYAVFLZPEF-JTQLQIEISA-N
XLogP2.81
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-{[2-(4-Fluorophenyl)-1-pyrrolidinyl]methyl}-4-isopropyl-1,2,3-thiadiazole
CID 56882428
1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 86787817
[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid
CID 71015328
(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 71015547
tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid
CID 130275961
4-[[3-(3,4-Difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole
CID 141523733
2-(4-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43663827
N-(thiadiazol-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 43663850
2-(2-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43663876
[(4-Fluorophenyl)methyl](1,2,3-thiadiazol-4-ylmethyl)amine
CID 43663916
[(2-Fluorophenyl)methyl](1,2,3-thiadiazol-4-ylmethyl)amine
CID 43663921
1-(4-fluorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43663961

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole?
The IUPAC name of 4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole (CID 139302679) is 4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole.
What is the SMILES notation for 4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole?
The canonical SMILES for 4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole is Fc1ccc([C@H]2CCN(Cc3csnn3)C2)cc1F.
What is the InChIKey of 4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole?
The InChIKey is JOJFVYAVFLZPEF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F2N3S/c14-12-2-1-9(5-13(12)15)10-3-4-18(6-10)7-11-8-19-17-16-11/h1-2,5,8,10H,3-4,6-7H2/t10-/m0/s1.
What are the key properties of 4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole?
4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole has a molecular weight of 281.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole is sourced from PubChem (CID 139302679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).