2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide

C11H9BrF3N3O2 — CID 107336169

IUPAC2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H9BrF3N3O2/c12-8-5-7(18-6-10(19)17-4-3-16)1-2-9(8)20-11(13,14)15/h1-2,5,18H,4,6H2,(H,17,19)
InChIKeyXUTCUPUVZWWVBL-UHFFFAOYSA-N
MW352.11 g/mol
LogP2.40
Rot. Bonds5

About 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide

2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide (PubChem CID 107336169) has the molecular formula C11H9BrF3N3O2 and a molecular weight of 352.11 g/mol. Its IUPAC name is 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide
PubChem CID107336169
Molecular FormulaC11H9BrF3N3O2
Molecular Weight352.11 g/mol
Exact Mass350.98
IUPAC Name2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H9BrF3N3O2/c12-8-5-7(18-6-10(19)17-4-3-16)1-2-9(8)20-11(13,14)15/h1-2,5,18H,4,6H2,(H,17,19)
InChIKeyXUTCUPUVZWWVBL-UHFFFAOYSA-N
XLogP2.40
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495
(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 107336587
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
CID 107336597
2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 63334311
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide (CID 107336169) is 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide is N#CCNC(=O)CNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide?
The InChIKey is XUTCUPUVZWWVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O2/c12-8-5-7(18-6-10(19)17-4-3-16)1-2-9(8)20-11(13,14)15/h1-2,5,18H,4,6H2,(H,17,19).
What are the key properties of 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide?
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide has a molecular weight of 352.11 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 107336169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).