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

C12H14BrF3N2O2 — CID 107336196

IUPAC2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
SMILESCCCNC(=O)CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H14BrF3N2O2/c1-2-5-17-11(19)7-18-8-3-4-10(9(13)6-8)20-12(14,15)16/h3-4,6,18H,2,5,7H2,1H3,(H,17,19)
InChIKeyWZYDFHXFVFIDRV-UHFFFAOYSA-N
MW355.15 g/mol
LogP3.29
Rot. Bonds6

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

2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide (PubChem CID 107336196) has the molecular formula C12H14BrF3N2O2 and a molecular weight of 355.15 g/mol. Its IUPAC name is 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide.

Molecular Properties

Compound Name2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
PubChem CID107336196
Molecular FormulaC12H14BrF3N2O2
Molecular Weight355.15 g/mol
Exact Mass354.02
IUPAC Name2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
SMILESCCCNC(=O)CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H14BrF3N2O2/c1-2-5-17-11(19)7-18-8-3-4-10(9(13)6-8)20-12(14,15)16/h3-4,6,18H,2,5,7H2,1H3,(H,17,19)
InChIKeyWZYDFHXFVFIDRV-UHFFFAOYSA-N
XLogP3.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide
CID 107336169
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propylacetamide
CID 103193135
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide
CID 107277391
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
2-(3-chloro-4-ethoxyanilino)-N-propylacetamide
CID 87029646
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
2-(4-bromo-3-methoxyanilino)-N-butylacetamide
CID 79493403
2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
CID 107336597

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide?
The IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide (CID 107336196) is 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide.
What is the SMILES notation for 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide?
The canonical SMILES for 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide is CCCNC(=O)CNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide?
The InChIKey is WZYDFHXFVFIDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2/c1-2-5-17-11(19)7-18-8-3-4-10(9(13)6-8)20-12(14,15)16/h3-4,6,18H,2,5,7H2,1H3,(H,17,19).
What are the key properties of 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide?
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide has a molecular weight of 355.15 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide is sourced from PubChem (CID 107336196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).