[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+)

C10H6AlF4N3S+2 — CID 87741491

IUPAC[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+)
SMILESFc1ccc(-c2nsc(NC[Al+2])n2)cc1C(F)(F)F
InChIInChI=1S/C10H6F4N3S.Al/c1-15-9-16-8(17-18-9)5-2-3-7(11)6(4-5)10(12,13)14;/h2-4H,1H2,(H,15,16,17);/q;+2
InChIKeyFKAFBHSPPWUJOC-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.90
Rot. Bonds3

About [[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+)

[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+) (PubChem CID 87741491) has the molecular formula C10H6AlF4N3S+2 and a molecular weight of 303.22 g/mol. Its IUPAC name is [[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+).

Molecular Properties

Compound Name[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+)
PubChem CID87741491
Molecular FormulaC10H6AlF4N3S+2
Molecular Weight303.22 g/mol
Exact Mass303.00
IUPAC Name[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+)
SMILESFc1ccc(-c2nsc(NC[Al+2])n2)cc1C(F)(F)F
InChIInChI=1S/C10H6F4N3S.Al/c1-15-9-16-8(17-18-9)5-2-3-7(11)6(4-5)10(12,13)14;/h2-4H,1H2,(H,15,16,17);/q;+2
InChIKeyFKAFBHSPPWUJOC-UHFFFAOYSA-N
XLogP2.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 87741492
CID 87741492
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide
CID 69225909
2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpyrimidine
CID 21025867
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(2-propan-2-yloxy-4-pyridinyl)diazenyl]benzamide
CID 69226367
N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 118630380
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 54772290
N-[(2,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304955
4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethyl-1,3,5-triazin-2-amine
CID 107290404
4-(4-bromophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 125457222
N-tert-butyl-3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-amine
CID 65268612
3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide
CID 167825430
N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide
CID 11684019

Frequently Asked Questions

What is the IUPAC name of [[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+)?
The IUPAC name of [[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+) (CID 87741491) is [[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+).
What is the SMILES notation for [[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+)?
The canonical SMILES for [[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+) is Fc1ccc(-c2nsc(NC[Al+2])n2)cc1C(F)(F)F.
What is the InChIKey of [[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+)?
The InChIKey is FKAFBHSPPWUJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4N3S.Al/c1-15-9-16-8(17-18-9)5-2-3-7(11)6(4-5)10(12,13)14;/h2-4H,1H2,(H,15,16,17);/q;+2.
What are the key properties of [[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+)?
[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+) has a molecular weight of 303.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+) is sourced from PubChem (CID 87741491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).