4-(trifluoromethylsulfanyl)aniline;hydrochloride

C7H7ClF3NS — CID 71758701

IUPAC4-(trifluoromethylsulfanyl)aniline;hydrochloride
SMILESCl.Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C7H6F3NS.ClH/c8-7(9,10)12-6-3-1-5(11)2-4-6;/h1-4H,11H2;1H
InChIKeyDNHBYCAWANILOG-UHFFFAOYSA-N
MW229.65 g/mol
LogP3.30
Rot. Bonds1

About 4-(trifluoromethylsulfanyl)aniline;hydrochloride

4-(trifluoromethylsulfanyl)aniline;hydrochloride (PubChem CID 71758701) has the molecular formula C7H7ClF3NS and a molecular weight of 229.65 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)aniline;hydrochloride
PubChem CID71758701
Molecular FormulaC7H7ClF3NS
Molecular Weight229.65 g/mol
Exact Mass228.99
IUPAC Name4-(trifluoromethylsulfanyl)aniline;hydrochloride
SMILESCl.Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C7H6F3NS.ClH/c8-7(9,10)12-6-3-1-5(11)2-4-6;/h1-4H,11H2;1H
InChIKeyDNHBYCAWANILOG-UHFFFAOYSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.65
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

magnesium;1-methanidyl-4-(trifluoromethylsulfanyl)benzene;bromide
CID 133144331
4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)aniline
CID 102393330
1,2,3,4,5,6-hexakis[4-(trifluoromethylsulfanyl)phenyl]benzene
CID 162534995
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
(1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride
CID 171312442
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride
CID 167649765
N-fluoro-4-(trifluoromethylsulfanyl)aniline
CID 141223381
1-(trifluoromethoxysulfanyl)-4-(trifluoromethylsulfanyl)benzene
CID 88702436
2-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 170892191
4-(4-aminophenyl)sulfanylaniline
CID 8765

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)aniline;hydrochloride?
The IUPAC name of 4-(trifluoromethylsulfanyl)aniline;hydrochloride (CID 71758701) is 4-(trifluoromethylsulfanyl)aniline;hydrochloride.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)aniline;hydrochloride?
The canonical SMILES for 4-(trifluoromethylsulfanyl)aniline;hydrochloride is Cl.Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethylsulfanyl)aniline;hydrochloride?
The InChIKey is DNHBYCAWANILOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NS.ClH/c8-7(9,10)12-6-3-1-5(11)2-4-6;/h1-4H,11H2;1H.
What are the key properties of 4-(trifluoromethylsulfanyl)aniline;hydrochloride?
4-(trifluoromethylsulfanyl)aniline;hydrochloride has a molecular weight of 229.65 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)aniline;hydrochloride is sourced from PubChem (CID 71758701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).