5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline

C8H4ClF6NOS — CID 171036740

IUPAC5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
SMILESNc1cc(Cl)c(SC(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C8H4ClF6NOS/c9-3-1-4(16)5(17-7(10,11)12)2-6(3)18-8(13,14)15/h1-2H,16H2
InChIKeyQXDNSAGSXSLESH-UHFFFAOYSA-N
MW311.63 g/mol
LogP4.43
Rot. Bonds2

About 5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline

5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline (PubChem CID 171036740) has the molecular formula C8H4ClF6NOS and a molecular weight of 311.63 g/mol. Its IUPAC name is 5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
PubChem CID171036740
Molecular FormulaC8H4ClF6NOS
Molecular Weight311.63 g/mol
Exact Mass310.96
IUPAC Name5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
SMILESNc1cc(Cl)c(SC(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C8H4ClF6NOS/c9-3-1-4(16)5(17-7(10,11)12)2-6(3)18-8(13,14)15/h1-2H,16H2
InChIKeyQXDNSAGSXSLESH-UHFFFAOYSA-N
XLogP4.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-iodo-2-(trifluoromethoxy)aniline
CID 130895645
5-bromo-4-chloro-2-(trifluoromethoxy)aniline
CID 121227608
2-(aminomethyl)-5-chloro-4-(trifluoromethoxy)aniline
CID 118995380
2-amino-4-chloro-5-(trifluoromethoxy)benzamide
CID 119015619
2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline
CID 131323958
3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
CID 134625553
3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
CID 134625251
5-bromo-2-(trifluoromethoxy)-4-(trifluoromethyl)aniline
CID 134629385
2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline
CID 119024432
1-bromo-2,4-dichloro-5-(trifluoromethoxy)benzene
CID 53217040
2-methoxy-5-(trifluoromethylsulfanyl)aniline
CID 155258853
3-chloro-5-(trifluoromethoxy)benzene-1,2-diamine
CID 118807866

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline (CID 171036740) is 5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline is Nc1cc(Cl)c(SC(F)(F)F)cc1OC(F)(F)F.
What is the InChIKey of 5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is QXDNSAGSXSLESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF6NOS/c9-3-1-4(16)5(17-7(10,11)12)2-6(3)18-8(13,14)15/h1-2H,16H2.
What are the key properties of 5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline?
5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 311.63 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 171036740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).