2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide

C12H16F3N3OS — CID 116616285

IUPAC2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide
SMILESNC(=O)CN(CCSC(F)(F)F)Cc1cccc(N)c1
InChIInChI=1S/C12H16F3N3OS/c13-12(14,15)20-5-4-18(8-11(17)19)7-9-2-1-3-10(16)6-9/h1-3,6H,4-5,7-8,16H2,(H2,17,19)
InChIKeyHOQBJWFVKZNJOV-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.81
Rot. Bonds7

About 2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide

2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide (PubChem CID 116616285) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide
PubChem CID116616285
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide
SMILESNC(=O)CN(CCSC(F)(F)F)Cc1cccc(N)c1
InChIInChI=1S/C12H16F3N3OS/c13-12(14,15)20-5-4-18(8-11(17)19)7-9-2-1-3-10(16)6-9/h1-3,6H,4-5,7-8,16H2,(H2,17,19)
InChIKeyHOQBJWFVKZNJOV-UHFFFAOYSA-N
XLogP1.81
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide
CID 43384175
2-[(3-aminophenyl)methyl-octylamino]acetamide
CID 43461268
2-[(3-aminophenyl)methyl-[2-(diethylamino)-2-oxoethyl]amino]acetamide
CID 43461228
2-[(3-aminophenyl)methyl-(2-propoxyethyl)amino]acetamide
CID 106453572
2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 21460485
2-[(3-aminophenyl)methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 43461225
2-[(3-aminophenyl)methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 43461235
2-[(3-aminophenyl)methyl-(pyridin-2-ylmethyl)amino]acetamide
CID 43461218
2-[(3-aminophenyl)methyl-[2-(oxolan-2-yl)ethyl]amino]acetamide
CID 65163169
3-N-ethyl-3-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,3-diamine
CID 116616304
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714
2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide
CID 43459726

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide?
The IUPAC name of 2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide (CID 116616285) is 2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide?
The canonical SMILES for 2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide is NC(=O)CN(CCSC(F)(F)F)Cc1cccc(N)c1.
What is the InChIKey of 2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide?
The InChIKey is HOQBJWFVKZNJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c13-12(14,15)20-5-4-18(8-11(17)19)7-9-2-1-3-10(16)6-9/h1-3,6H,4-5,7-8,16H2,(H2,17,19).
What are the key properties of 2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide?
2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide has a molecular weight of 307.34 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetamide is sourced from PubChem (CID 116616285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).