3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline

C9H11F3N2S — CID 144758231

IUPAC3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline
SMILESCNCc1cc(N)ccc1SC(F)(F)F
InChIInChI=1S/C9H11F3N2S/c1-14-5-6-4-7(13)2-3-8(6)15-9(10,11)12/h2-4,14H,5,13H2,1H3
InChIKeyBWOWYSAMGICBJN-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.60
Rot. Bonds3

About 3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline

3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline (PubChem CID 144758231) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline
PubChem CID144758231
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline
SMILESCNCc1cc(N)ccc1SC(F)(F)F
InChIInChI=1S/C9H11F3N2S/c1-14-5-6-4-7(13)2-3-8(6)15-9(10,11)12/h2-4,14H,5,13H2,1H3
InChIKeyBWOWYSAMGICBJN-UHFFFAOYSA-N
XLogP2.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.60
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-methyl-3-(methylaminomethyl)aniline
CID 45078677
1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641452
3-methyl-4-(methylaminomethyl)aniline
CID 45078678
1-N,1-N-dimethyl-2-(methylaminomethyl)benzene-1,4-diamine
CID 141451850
4-methoxy-3-(methylaminomethyl)aniline
CID 21415904
1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine
CID 114863850
3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline
CID 142779965
2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline
CID 10828902
5-amino-2-(methylaminomethyl)benzenesulfonamide
CID 56998580
3-(methylaminomethyl)-1-benzothiophen-6-amine
CID 117178025
ethyl (2R)-2-[4-amino-2-(methylaminomethyl)phenyl]-4,4-difluorobutanoate
CID 118098709
5-hydrazinyl-2-(trifluoromethylsulfanyl)aniline
CID 131014091

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline (CID 144758231) is 3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline is CNCc1cc(N)ccc1SC(F)(F)F.
What is the InChIKey of 3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is BWOWYSAMGICBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c1-14-5-6-4-7(13)2-3-8(6)15-9(10,11)12/h2-4,14H,5,13H2,1H3.
What are the key properties of 3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline?
3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 236.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 144758231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).