1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine

C12H17F3N2S — CID 113478588

IUPAC1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCSC(C)(C)CNc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2S/c1-11(2,18-3)7-17-10-5-4-8(16)6-9(10)12(13,14)15/h4-6,17H,7,16H2,1-3H3
InChIKeyWOQHDQWMDSPMTD-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.84
Rot. Bonds4

About 1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine

1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 113478588) has the molecular formula C12H17F3N2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID113478588
Molecular FormulaC12H17F3N2S
Molecular Weight278.34 g/mol
Exact Mass278.11
IUPAC Name1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCSC(C)(C)CNc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2S/c1-11(2,18-3)7-17-10-5-4-8(16)6-9(10)12(13,14)15/h4-6,17H,7,16H2,1-3H3
InChIKeyWOQHDQWMDSPMTD-UHFFFAOYSA-N
XLogP3.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.84
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

5-amino-N-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenesulfonamide
CID 103287383
(2R)-1-[4-amino-2-(trifluoromethyl)anilino]propan-2-ol
CID 92979789
1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935380
1-N-(2-methyl-2-thiophen-2-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 80526342
1-N-[(4-methylphenyl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 60925358
1-N-hexyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 14793681
methyl 2-[4-amino-2-(trifluoromethyl)anilino]acetate
CID 54935472
1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935518
N-[2-[4-amino-2-(trifluoromethyl)anilino]ethyl]acetamide
CID 54935805
1-[4-amino-2-(trifluoromethyl)anilino]-3-ethylpentan-2-ol
CID 106284327
6-[4-amino-2-(trifluoromethyl)anilino]hexan-1-ol
CID 107843932
3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol
CID 106155075

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 113478588) is 1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine is CSC(C)(C)CNc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is WOQHDQWMDSPMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2S/c1-11(2,18-3)7-17-10-5-4-8(16)6-9(10)12(13,14)15/h4-6,17H,7,16H2,1-3H3.
What are the key properties of 1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 278.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 113478588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).