3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine

C11H8Cl2F6N3S+ — CID 162546554

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine
SMILESC[S+]1NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(N)=C1C(F)(F)F
InChIInChI=1S/C11H8Cl2F6N3S/c1-23-8(11(17,18)19)9(20)22(21-23)7-5(12)2-4(3-6(7)13)10(14,15)16/h2-3,21H,20H2,1H3/q+1
InChIKeyOLAVRGYESTWEHX-UHFFFAOYSA-N
MW399.17 g/mol
LogP4.19
Rot. Bonds1

About 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine

3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine (PubChem CID 162546554) has the molecular formula C11H8Cl2F6N3S+ and a molecular weight of 399.17 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine
PubChem CID162546554
Molecular FormulaC11H8Cl2F6N3S+
Molecular Weight399.17 g/mol
Exact Mass397.97
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine
SMILESC[S+]1NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(N)=C1C(F)(F)F
InChIInChI=1S/C11H8Cl2F6N3S/c1-23-8(11(17,18)19)9(20)22(21-23)7-5(12)2-4(3-6(7)13)10(14,15)16/h2-3,21H,20H2,1H3/q+1
InChIKeyOLAVRGYESTWEHX-UHFFFAOYSA-N
XLogP4.19
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.17
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4,6-bis(trifluoromethyl)aniline
CID 21396780
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole
CID 91517519
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,5-dimethyltriazole;N-methylmethanamine
CID 19988896
4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 14054706
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,2,6-thiadiazinane 1,1-dioxide
CID 86708928
[2,6-dichloro-4-(trifluoromethyl)phenyl]boranuide
CID 172878584
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
[2,6-dichloro-4-(trifluoromethyl)phenyl]-trimethylsilane
CID 11514753
5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methylpyrazol-3-amine
CID 18929405
4-chloro-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 5324659
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine (CID 162546554) is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine is C[S+]1NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(N)=C1C(F)(F)F.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine?
The InChIKey is OLAVRGYESTWEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F6N3S/c1-23-8(11(17,18)19)9(20)22(21-23)7-5(12)2-4(3-6(7)13)10(14,15)16/h2-3,21H,20H2,1H3/q+1.
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine?
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine has a molecular weight of 399.17 g/mol, XLogP of 4.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)-2H-thiadiazol-1-ium-4-amine is sourced from PubChem (CID 162546554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).