CID 87741492

C10H7AlClF4N3S — CID 87741492

IUPAC—
SMILESCl.NC([Al])c1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1
InChIInChI=1S/C10H6F4N3S.Al.ClH/c11-7-2-1-5(3-6(7)10(12,13)14)9-16-8(4-15)18-17-9;;/h1-4H,15H2;;1H
InChIKeyILWZGSHUVDEERD-UHFFFAOYSA-N
MW339.68 g/mol
LogP2.91
Rot. Bonds2

About CID 87741492

CID 87741492 (PubChem CID 87741492) has the molecular formula C10H7AlClF4N3S and a molecular weight of 339.68 g/mol.

Molecular Properties

Compound NameCID 87741492
PubChem CID87741492
Molecular FormulaC10H7AlClF4N3S
Molecular Weight339.68 g/mol
Exact Mass338.98
IUPAC Name—
SMILESCl.NC([Al])c1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1
InChIInChI=1S/C10H6F4N3S.Al.ClH/c11-7-2-1-5(3-6(7)10(12,13)14)9-16-8(4-15)18-17-9;;/h1-4H,15H2;;1H
InChIKeyILWZGSHUVDEERD-UHFFFAOYSA-N
XLogP2.91
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.68
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]amino]methylaluminum(2+)
CID 87741491
2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpyrimidine
CID 21025867
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 54772290
2-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]aniline
CID 107289637
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-[(6-methoxypyrimidin-4-yl)amino]benzamide
CID 69225909
5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 107289625
6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 107290545
5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 25184302
5-fluoro-2-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine
CID 130181966
1-[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]ethanol
CID 70981763
2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 66823352
6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylpyrimidin-4-amine
CID 107290566

Frequently Asked Questions

What is the IUPAC name of CID 87741492?
The IUPAC name of CID 87741492 (CID 87741492) is not available.
What is the SMILES notation for CID 87741492?
The canonical SMILES for CID 87741492 is Cl.NC([Al])c1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1.
What is the InChIKey of CID 87741492?
The InChIKey is ILWZGSHUVDEERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4N3S.Al.ClH/c11-7-2-1-5(3-6(7)10(12,13)14)9-16-8(4-15)18-17-9;;/h1-4H,15H2;;1H.
What are the key properties of CID 87741492?
CID 87741492 has a molecular weight of 339.68 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87741492 is sourced from PubChem (CID 87741492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).