3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline

C13H17BrF3NO3 — CID 107336309

IUPAC3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline
SMILESCCOC(CNc1ccc(OC(F)(F)F)c(Br)c1)OCC
InChIInChI=1S/C13H17BrF3NO3/c1-3-19-12(20-4-2)8-18-9-5-6-11(10(14)7-9)21-13(15,16)17/h5-7,12,18H,3-4,8H2,1-2H3
InChIKeyZBTBBLDXMPVBJD-UHFFFAOYSA-N
MW372.18 g/mol
LogP4.16
Rot. Bonds8

About 3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline

3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline (PubChem CID 107336309) has the molecular formula C13H17BrF3NO3 and a molecular weight of 372.18 g/mol. Its IUPAC name is 3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline
PubChem CID107336309
Molecular FormulaC13H17BrF3NO3
Molecular Weight372.18 g/mol
Exact Mass371.03
IUPAC Name3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline
SMILESCCOC(CNc1ccc(OC(F)(F)F)c(Br)c1)OCC
InChIInChI=1S/C13H17BrF3NO3/c1-3-19-12(20-4-2)8-18-9-5-6-11(10(14)7-9)21-13(15,16)17/h5-7,12,18H,3-4,8H2,1-2H3
InChIKeyZBTBBLDXMPVBJD-UHFFFAOYSA-N
XLogP4.16
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline
CID 70246305
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
CID 107336597
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
CID 107336219
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline (CID 107336309) is 3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline is CCOC(CNc1ccc(OC(F)(F)F)c(Br)c1)OCC.
What is the InChIKey of 3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is ZBTBBLDXMPVBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO3/c1-3-19-12(20-4-2)8-18-9-5-6-11(10(14)7-9)21-13(15,16)17/h5-7,12,18H,3-4,8H2,1-2H3.
What are the key properties of 3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline?
3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 372.18 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107336309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).