3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide

C12H14F3N3O3 — CID 103100896

IUPAC3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide
SMILESCCN(CC(N)=O)C(=O)c1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C12H14F3N3O3/c1-2-18(6-10(17)19)11(20)7-3-4-9(8(16)5-7)21-12(13,14)15/h3-5H,2,6,16H2,1H3,(H2,17,19)
InChIKeyWCJKMFKWIGHPKN-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.11
Rot. Bonds5

About 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide

3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide (PubChem CID 103100896) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide
PubChem CID103100896
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide
SMILESCCN(CC(N)=O)C(=O)c1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C12H14F3N3O3/c1-2-18(6-10(17)19)11(20)7-3-4-9(8(16)5-7)21-12(13,14)15/h3-5H,2,6,16H2,1H3,(H2,17,19)
InChIKeyWCJKMFKWIGHPKN-UHFFFAOYSA-N
XLogP1.11
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.11
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-amino-N,N-dipropyl-4-(trifluoromethoxy)benzamide
CID 116628476
3-amino-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethoxy)benzamide
CID 116628550
3-amino-N,N-diethyl-4-methoxybenzamide
CID 16770695
3-amino-N-methyl-N-propan-2-yl-4-(trifluoromethoxy)benzamide
CID 116628479
1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628
3-amino-N-methyl-N-(3-methylbutan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116628590
N-(2-amino-2-oxoethyl)-N-ethyl-4-fluorobenzamide
CID 103101753
3-amino-N-methyl-4-(trifluoromethoxy)benzamide
CID 116628466
3-amino-4-ethoxy-N-ethyl-N-propylbenzamide
CID 61094577
3-amino-4-ethoxy-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 61107770
3-amino-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55006686
3-amino-N-ethyl-4-methoxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 61115212

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide (CID 103100896) is 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide is CCN(CC(N)=O)C(=O)c1ccc(OC(F)(F)F)c(N)c1.
What is the InChIKey of 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide?
The InChIKey is WCJKMFKWIGHPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-2-18(6-10(17)19)11(20)7-3-4-9(8(16)5-7)21-12(13,14)15/h3-5H,2,6,16H2,1H3,(H2,17,19).
What are the key properties of 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide?
3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide has a molecular weight of 305.26 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 103100896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).