3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol

C12H8Br2F3NO — CID 66510481

IUPAC3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol
SMILESN[C@H](c1cc2cc(Br)ccc2c(Br)c1O)C(F)(F)F
InChIInChI=1S/C12H8Br2F3NO/c13-6-1-2-7-5(3-6)4-8(10(19)9(7)14)11(18)12(15,16)17/h1-4,11,19H,18H2/t11-/m1/s1
InChIKeyHXSCJAMECHAUGO-LLVKDONJSA-N
MW399.00 g/mol
LogP4.63
Rot. Bonds1

About 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol

3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol (PubChem CID 66510481) has the molecular formula C12H8Br2F3NO and a molecular weight of 399.00 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol.

Molecular Properties

Compound Name3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol
PubChem CID66510481
Molecular FormulaC12H8Br2F3NO
Molecular Weight399.00 g/mol
Exact Mass396.89
IUPAC Name3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol
SMILESN[C@H](c1cc2cc(Br)ccc2c(Br)c1O)C(F)(F)F
InChIInChI=1S/C12H8Br2F3NO/c13-6-1-2-7-5(3-6)4-8(10(19)9(7)14)11(18)12(15,16)17/h1-4,11,19H,18H2/t11-/m1/s1
InChIKeyHXSCJAMECHAUGO-LLVKDONJSA-N
XLogP4.63
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.00
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol?
The IUPAC name of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol (CID 66510481) is 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol.
What is the SMILES notation for 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol?
The canonical SMILES for 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol is N[C@H](c1cc2cc(Br)ccc2c(Br)c1O)C(F)(F)F.
What is the InChIKey of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol?
The InChIKey is HXSCJAMECHAUGO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H8Br2F3NO/c13-6-1-2-7-5(3-6)4-8(10(19)9(7)14)11(18)12(15,16)17/h1-4,11,19H,18H2/t11-/m1/s1.
What are the key properties of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol?
3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol has a molecular weight of 399.00 g/mol, XLogP of 4.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol is sourced from PubChem (CID 66510481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).