N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide

C11H13F3N2O2S — CID 61288881

IUPACN-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide
SMILESCC(C(=O)Nc1ccc(C(F)(F)F)cc1N)S(C)=O
InChIInChI=1S/C11H13F3N2O2S/c1-6(19(2)18)10(17)16-9-4-3-7(5-8(9)15)11(12,13)14/h3-6H,15H2,1-2H3,(H,16,17)
InChIKeyQRBLPXZZHPKTAV-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.99
Rot. Bonds3

About N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide

N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide (PubChem CID 61288881) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide.

Molecular Properties

Compound NameN-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide
PubChem CID61288881
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC NameN-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide
SMILESCC(C(=O)Nc1ccc(C(F)(F)F)cc1N)S(C)=O
InChIInChI=1S/C11H13F3N2O2S/c1-6(19(2)18)10(17)16-9-4-3-7(5-8(9)15)11(12,13)14/h3-6H,15H2,1-2H3,(H,16,17)
InChIKeyQRBLPXZZHPKTAV-UHFFFAOYSA-N
XLogP1.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.99
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

N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
N-[2-amino-4-(trifluoromethyl)phenyl]-2-ethylsulfanylpropanamide
CID 43188508
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(2-methylpropoxy)propanamide
CID 43098659
N-[2-amino-4-(trifluoromethyl)phenyl]-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 60960611
N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide
CID 60886809
N-[2-amino-4-(trifluoromethyl)phenyl]benzamide
CID 16775395
3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 110480197
3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 79152321
3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153883
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(dimethylamino)acetamide
CID 16785588
2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 110481478
(2S)-2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119279745

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide?
The IUPAC name of N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide (CID 61288881) is N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide.
What is the SMILES notation for N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide?
The canonical SMILES for N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide is CC(C(=O)Nc1ccc(C(F)(F)F)cc1N)S(C)=O.
What is the InChIKey of N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide?
The InChIKey is QRBLPXZZHPKTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-6(19(2)18)10(17)16-9-4-3-7(5-8(9)15)11(12,13)14/h3-6H,15H2,1-2H3,(H,16,17).
What are the key properties of N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide?
N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide has a molecular weight of 294.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide is sourced from PubChem (CID 61288881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).