[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium

C8H6F6NS+ — CID 75406372

IUPAC[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium
SMILES[NH3+]c1ccc(SC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C8H5F6NS/c9-7(10,11)5-3-4(15)1-2-6(5)16-8(12,13)14/h1-3H,15H2/p+1
InChIKeyKCWKHKUZKSLAGY-UHFFFAOYSA-O
MW262.20 g/mol
LogP3.19
Rot. Bonds1

About [3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium

[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium (PubChem CID 75406372) has the molecular formula C8H6F6NS+ and a molecular weight of 262.20 g/mol. Its IUPAC name is [3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium.

Molecular Properties

Compound Name[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium
PubChem CID75406372
Molecular FormulaC8H6F6NS+
Molecular Weight262.20 g/mol
Exact Mass262.01
IUPAC Name[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium
SMILES[NH3+]c1ccc(SC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C8H5F6NS/c9-7(10,11)5-3-4(15)1-2-6(5)16-8(12,13)14/h1-3H,15H2/p+1
InChIKeyKCWKHKUZKSLAGY-UHFFFAOYSA-O
XLogP3.19
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75406354
4-chloro-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 14904767
4-iodo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75530182
1-bromo-2,4-bis(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene
CID 134617845
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
2-fluoro-1,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene
CID 166641352
1-bromo-4,5-bis(trifluoromethyl)-2-(trifluoromethylsulfanyl)benzene
CID 118818409
1-ethyl-2,4-bis(trifluoromethyl)-5-(trifluoromethylsulfanyl)benzene
CID 135743070
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
1-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)benzene
CID 118824763
4-iodo-1-[4-iodo-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene
CID 87538612
1-tert-butyl-2-(trifluoromethylsulfanyl)benzene
CID 58989932

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium?
The IUPAC name of [3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium (CID 75406372) is [3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium.
What is the SMILES notation for [3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium?
The canonical SMILES for [3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium is [NH3+]c1ccc(SC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium?
The InChIKey is KCWKHKUZKSLAGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H5F6NS/c9-7(10,11)5-3-4(15)1-2-6(5)16-8(12,13)14/h1-3H,15H2/p+1.
What are the key properties of [3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium?
[3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium has a molecular weight of 262.20 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]azanium is sourced from PubChem (CID 75406372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).