4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol

C11H13BrF3NO — CID 24705211

IUPAC4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
SMILESCCC(NCC(F)(F)F)c1cc(Br)ccc1O
InChIInChI=1S/C11H13BrF3NO/c1-2-9(16-6-11(13,14)15)8-5-7(12)3-4-10(8)17/h3-5,9,16-17H,2,6H2,1H3
InChIKeyAOUDALZRQRWONH-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.76
Rot. Bonds4

About 4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol

4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol (PubChem CID 24705211) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
PubChem CID24705211
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
SMILESCCC(NCC(F)(F)F)c1cc(Br)ccc1O
InChIInChI=1S/C11H13BrF3NO/c1-2-9(16-6-11(13,14)15)8-5-7(12)3-4-10(8)17/h3-5,9,16-17H,2,6H2,1H3
InChIKeyAOUDALZRQRWONH-UHFFFAOYSA-N
XLogP3.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol 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

4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol
CID 104925227
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
CID 104924965
4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
CID 103522639
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
CID 79547688
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543
N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
CID 43107616
4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol
CID 43123237
tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate
CID 81462853
4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol (CID 24705211) is 4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol is CCC(NCC(F)(F)F)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol?
The InChIKey is AOUDALZRQRWONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-2-9(16-6-11(13,14)15)8-5-7(12)3-4-10(8)17/h3-5,9,16-17H,2,6H2,1H3.
What are the key properties of 4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol?
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol has a molecular weight of 312.13 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol is sourced from PubChem (CID 24705211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).