1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol

C13H17BrF3NO2 — CID 60908602

IUPAC1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO2/c1-8(2)20-7-10(19)6-18-12-4-3-9(14)5-11(12)13(15,16)17/h3-5,8,10,18-19H,6-7H2,1-2H3
InChIKeyGRRRFMOKKAMZGJ-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.67
Rot. Bonds6

About 1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol

1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol (PubChem CID 60908602) has the molecular formula C13H17BrF3NO2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol
PubChem CID60908602
Molecular FormulaC13H17BrF3NO2
Molecular Weight356.18 g/mol
Exact Mass355.04
IUPAC Name1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO2/c1-8(2)20-7-10(19)6-18-12-4-3-9(14)5-11(12)13(15,16)17/h3-5,8,10,18-19H,6-7H2,1-2H3
InChIKeyGRRRFMOKKAMZGJ-UHFFFAOYSA-N
XLogP3.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-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 1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol (CID 60908602) is 1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is GRRRFMOKKAMZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2/c1-8(2)20-7-10(19)6-18-12-4-3-9(14)5-11(12)13(15,16)17/h3-5,8,10,18-19H,6-7H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol?
1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 356.18 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)anilino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 60908602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).