1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

C15H14BrF3O2 — CID 103210357

IUPAC1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1ccc(Br)c2ccccc12
InChIInChI=1S/C15H14BrF3O2/c16-13-6-5-12(10-3-1-2-4-11(10)13)14(20)7-8-21-9-15(17,18)19/h1-6,14,20H,7-9H2
InChIKeyVZVKLXGHPAECQP-UHFFFAOYSA-N
MW363.17 g/mol
LogP4.60
Rot. Bonds5

About 1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 103210357) has the molecular formula C15H14BrF3O2 and a molecular weight of 363.17 g/mol. Its IUPAC name is 1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID103210357
Molecular FormulaC15H14BrF3O2
Molecular Weight363.17 g/mol
Exact Mass362.01
IUPAC Name1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1ccc(Br)c2ccccc12
InChIInChI=1S/C15H14BrF3O2/c16-13-6-5-12(10-3-1-2-4-11(10)13)14(20)7-8-21-9-15(17,18)19/h1-6,14,20H,7-9H2
InChIKeyVZVKLXGHPAECQP-UHFFFAOYSA-N
XLogP4.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-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-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 103210357) is 1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is OC(CCOCC(F)(F)F)c1ccc(Br)c2ccccc12.
What is the InChIKey of 1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is VZVKLXGHPAECQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3O2/c16-13-6-5-12(10-3-1-2-4-11(10)13)14(20)7-8-21-9-15(17,18)19/h1-6,14,20H,7-9H2.
What are the key properties of 1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 363.17 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 103210357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).