4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine

C8H9F3N2S — CID 134459780

IUPAC4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine
SMILESCSc1cc(N)c(N)cc1C(F)(F)F
InChIInChI=1S/C8H9F3N2S/c1-14-7-3-6(13)5(12)2-4(7)8(9,10)11/h2-3H,12-13H2,1H3
InChIKeyGZRCCVLPCGTKQG-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.59
Rot. Bonds1

About 4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine

4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 134459780) has the molecular formula C8H9F3N2S and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine
PubChem CID134459780
Molecular FormulaC8H9F3N2S
Molecular Weight222.24 g/mol
Exact Mass222.04
IUPAC Name4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine
SMILESCSc1cc(N)c(N)cc1C(F)(F)F
InChIInChI=1S/C8H9F3N2S/c1-14-7-3-6(13)5(12)2-4(7)8(9,10)11/h2-3H,12-13H2,1H3
InChIKeyGZRCCVLPCGTKQG-UHFFFAOYSA-N
XLogP2.59
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-methylsulfanyl-1-(trifluoromethyl)benzene
CID 129162706
5-methylsulfanyl-2-(trifluoromethyl)aniline
CID 91881222
1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene
CID 166108119
3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline
CID 118818035
6-methylsulfanyl-5-(trifluoromethyl)pyridin-3-amine
CID 131217692
2,5-bis(trifluoromethyl)benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diamine
CID 162540560
[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol
CID 89093308
2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline
CID 163361305
4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
CID 63648643
2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine
CID 178136976
4-fluoro-3-methyl-5-(trifluoromethyl)aniline
CID 86277674
[2-amino-4,5-bis(trifluoromethyl)phenyl]methanol
CID 119022514

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine (CID 134459780) is 4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine is CSc1cc(N)c(N)cc1C(F)(F)F.
What is the InChIKey of 4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is GZRCCVLPCGTKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2S/c1-14-7-3-6(13)5(12)2-4(7)8(9,10)11/h2-3H,12-13H2,1H3.
What are the key properties of 4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine?
4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 222.24 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 134459780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).