2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline

C15H20BrF3N2O — CID 151430368

IUPAC2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline
SMILESCCCCNc1c(Br)cc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C15H20BrF3N2O/c1-2-3-4-20-14-12(15(17,18)19)9-11(10-13(14)16)21-5-7-22-8-6-21/h9-10,20H,2-8H2,1H3
InChIKeyPCJUZVDNMXTPIC-UHFFFAOYSA-N
MW381.24 g/mol
LogP4.52
Rot. Bonds5

About 2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline

2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline (PubChem CID 151430368) has the molecular formula C15H20BrF3N2O and a molecular weight of 381.24 g/mol. Its IUPAC name is 2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline
PubChem CID151430368
Molecular FormulaC15H20BrF3N2O
Molecular Weight381.24 g/mol
Exact Mass380.07
IUPAC Name2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline
SMILESCCCCNc1c(Br)cc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C15H20BrF3N2O/c1-2-3-4-20-14-12(15(17,18)19)9-11(10-13(14)16)21-5-7-22-8-6-21/h9-10,20H,2-8H2,1H3
InChIKeyPCJUZVDNMXTPIC-UHFFFAOYSA-N
XLogP4.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-bromo-N-butyl-4-morpholin-4-yl-6-(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-bromophenyl)methyl]-4-morpholin-4-ylaniline
CID 18531298
4-(2-Bromo-4-(trifluoromethyl)phenyl)morpholine
CID 18525884
N-(2-Bromo-4-morpholin-4-yl-6-trifluoromethyl-phenyl)-2-(4-fluoro-phenyl)-acetamide
CID 11340157
N-[2-bromo-4-morpholin-4-yl-6-(trifluoromethyl)phenyl]-3-cyclohexylpropanamide
CID 11561730
N-[2-bromo-4-morpholin-4-yl-6-(trifluoromethyl)phenyl]propanamide
CID 11574465
N-[2-bromo-4-morpholin-4-yl-6-(trifluoromethyl)phenyl]-2-(3-fluorophenyl)acetamide
CID 11626764
2-Cyclopentyl-N-(2-bromo-6-trifluoromethyl-4-morpholin-4-yl-phenyl)-acetamide
CID 11640647
N-[2-bromo-4-morpholin-4-yl-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide
CID 11690923
N-[2-bromo-4-morpholin-4-yl-6-(trifluoromethyl)phenyl]butanamide
CID 11710960
1-N-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 60925243
1-N-(3-morpholin-4-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 60925246
Benzenamine, 2-bromo-4-(4-morpholinyl)-6-(trifluoromethyl)-
CID 67405904

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline (CID 151430368) is 2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline is CCCCNc1c(Br)cc(N2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline?
The InChIKey is PCJUZVDNMXTPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O/c1-2-3-4-20-14-12(15(17,18)19)9-11(10-13(14)16)21-5-7-22-8-6-21/h9-10,20H,2-8H2,1H3.
What are the key properties of 2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline?
2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline has a molecular weight of 381.24 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-4-morpholin-4-yl-6-(trifluoromethyl)aniline is sourced from PubChem (CID 151430368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).