3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol

C12H13BrF3NO2 — CID 103778612

IUPAC3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNC1CCOc2ccc(Br)cc21)C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c13-7-1-2-10-8(5-7)9(3-4-19-10)17-6-11(18)12(14,15)16/h1-2,5,9,11,17-18H,3-4,6H2
InChIKeyAZESKNORHUXJBM-UHFFFAOYSA-N
MW340.14 g/mol
LogP2.79
Rot. Bonds3

About 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol

3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 103778612) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID103778612
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNC1CCOc2ccc(Br)cc21)C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c13-7-1-2-10-8(5-7)9(3-4-19-10)17-6-11(18)12(14,15)16/h1-2,5,9,11,17-18H,3-4,6H2
InChIKeyAZESKNORHUXJBM-UHFFFAOYSA-N
XLogP2.79
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol 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

6-bromo-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-4-amine
CID 115405791
1-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]pentan-2-ol
CID 115719269
6-bromo-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43512617
6-bromo-N-prop-2-enyl-3,4-dihydro-2H-chromen-4-amine
CID 43755416
6-bromo-N-(2-cyclohexylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 63450747
4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-3,3-dimethylbutan-1-ol
CID 103787509
2-[[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-ethylbutan-1-ol
CID 103904595
2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-N-(2-methylpropyl)acetamide
CID 115920100
N-benzyl-6-bromo-3,4-dihydro-2H-chromen-4-amine
CID 43757033
6-bromo-N-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 54900398
6-bromo-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43769329
6-bromo-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-chromen-4-amine
CID 115890026

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol (CID 103778612) is 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol is OC(CNC1CCOc2ccc(Br)cc21)C(F)(F)F.
What is the InChIKey of 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is AZESKNORHUXJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c13-7-1-2-10-8(5-7)9(3-4-19-10)17-6-11(18)12(14,15)16/h1-2,5,9,11,17-18H,3-4,6H2.
What are the key properties of 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 340.14 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 103778612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).