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

C13H17BrF3NO3 — CID 106989445

IUPAC1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO3/c1-20-4-5-21-8-10(19)7-18-12-3-2-9(14)6-11(12)13(15,16)17/h2-3,6,10,18-19H,4-5,7-8H2,1H3
InChIKeyBHHCRVDUIZJWSH-UHFFFAOYSA-N
MW372.18 g/mol
LogP2.90
Rot. Bonds8

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

1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol (PubChem CID 106989445) has the molecular formula C13H17BrF3NO3 and a molecular weight of 372.18 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol
PubChem CID106989445
Molecular FormulaC13H17BrF3NO3
Molecular Weight372.18 g/mol
Exact Mass371.03
IUPAC Name1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO3/c1-20-4-5-21-8-10(19)7-18-12-3-2-9(14)6-11(12)13(15,16)17/h2-3,6,10,18-19H,4-5,7-8H2,1H3
InChIKeyBHHCRVDUIZJWSH-UHFFFAOYSA-N
XLogP2.90
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-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-(2-methoxyethoxy)propan-2-ol?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol (CID 106989445) is 1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol is COCCOCC(O)CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol?
The InChIKey is BHHCRVDUIZJWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO3/c1-20-4-5-21-8-10(19)7-18-12-3-2-9(14)6-11(12)13(15,16)17/h2-3,6,10,18-19H,4-5,7-8H2,1H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol?
1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol has a molecular weight of 372.18 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol is sourced from PubChem (CID 106989445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).