2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline

C13H15BrF3NO2 — CID 104762729

IUPAC2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCOC1(CNc2ccc(C(F)(F)F)cc2Br)CCOC1
InChIInChI=1S/C13H15BrF3NO2/c1-19-12(4-5-20-8-12)7-18-11-3-2-9(6-10(11)14)13(15,16)17/h2-3,6,18H,4-5,7-8H2,1H3
InChIKeyFRHWJEBPPSSMGY-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.69
Rot. Bonds4

About 2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline

2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 104762729) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline
PubChem CID104762729
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCOC1(CNc2ccc(C(F)(F)F)cc2Br)CCOC1
InChIInChI=1S/C13H15BrF3NO2/c1-19-12(4-5-20-8-12)7-18-11-3-2-9(6-10(11)14)13(15,16)17/h2-3,6,18H,4-5,7-8H2,1H3
InChIKeyFRHWJEBPPSSMGY-UHFFFAOYSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)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-[(3-methoxyoxolan-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 104762720
2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline
CID 114108414
5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
CID 104705560
6-hydrazinyl-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102721097
4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine
CID 104758953
3-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-5-methylpyridin-2-amine
CID 105367120
4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 114903512
1-(3,4-dibromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 113443345
N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 104705614
7-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 104762658
2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-4-amine
CID 104764554
4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565777

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline (CID 104762729) is 2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline is COC1(CNc2ccc(C(F)(F)F)cc2Br)CCOC1.
What is the InChIKey of 2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is FRHWJEBPPSSMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-19-12(4-5-20-8-12)7-18-11-3-2-9(6-10(11)14)13(15,16)17/h2-3,6,18H,4-5,7-8H2,1H3.
What are the key properties of 2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 354.17 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 104762729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).