3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol

C12H17F3N2OS — CID 106155075

IUPAC3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2OS/c1-7(11(6-18)19-2)17-10-4-3-8(16)5-9(10)12(13,14)15/h3-5,7,11,17-18H,6,16H2,1-2H3
InChIKeyAYBBQJQVVCLCKY-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.81
Rot. Bonds5

About 3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol

3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol (PubChem CID 106155075) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol
PubChem CID106155075
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC Name3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2OS/c1-7(11(6-18)19-2)17-10-4-3-8(16)5-9(10)12(13,14)15/h3-5,7,11,17-18H,6,16H2,1-2H3
InChIKeyAYBBQJQVVCLCKY-UHFFFAOYSA-N
XLogP2.81
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-amino-2-(trifluoromethyl)anilino]propan-2-ol
CID 92979789
4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide
CID 106155092
3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
CID 106154806
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111443278
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
2-[4-amino-2-(trifluoromethyl)anilino]-2-ethylbutan-1-ol
CID 62524303
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
CID 106154972
3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol
CID 114151064
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106154783
1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 113478588
1-[4-amino-2-(trifluoromethyl)anilino]-3-ethylpentan-2-ol
CID 106284327
3-[4-amino-2-(trifluoromethyl)anilino]-2-hydroxypropanamide
CID 114152829

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol (CID 106155075) is 3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol?
The InChIKey is AYBBQJQVVCLCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-7(11(6-18)19-2)17-10-4-3-8(16)5-9(10)12(13,14)15/h3-5,7,11,17-18H,6,16H2,1-2H3.
What are the key properties of 3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol?
3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol has a molecular weight of 294.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106155075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).