1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene

C16H16BrF3O — CID 103211157

IUPAC1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene
SMILESCc1ccc(C(Br)CCOCC(F)(F)F)c2ccccc12
InChIInChI=1S/C16H16BrF3O/c1-11-6-7-14(13-5-3-2-4-12(11)13)15(17)8-9-21-10-16(18,19)20/h2-7,15H,8-10H2,1H3
InChIKeyFLSPPDHQLFFNKX-UHFFFAOYSA-N
MW361.20 g/mol
LogP5.55
Rot. Bonds5

About 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene

1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene (PubChem CID 103211157) has the molecular formula C16H16BrF3O and a molecular weight of 361.20 g/mol. Its IUPAC name is 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene.

Molecular Properties

Compound Name1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene
PubChem CID103211157
Molecular FormulaC16H16BrF3O
Molecular Weight361.20 g/mol
Exact Mass360.03
IUPAC Name1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene
SMILESCc1ccc(C(Br)CCOCC(F)(F)F)c2ccccc12
InChIInChI=1S/C16H16BrF3O/c1-11-6-7-14(13-5-3-2-4-12(11)13)15(17)8-9-21-10-16(18,19)20/h2-7,15H,8-10H2,1H3
InChIKeyFLSPPDHQLFFNKX-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.20
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene 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-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene?
The IUPAC name of 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene (CID 103211157) is 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene.
What is the SMILES notation for 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene?
The canonical SMILES for 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene is Cc1ccc(C(Br)CCOCC(F)(F)F)c2ccccc12.
What is the InChIKey of 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene?
The InChIKey is FLSPPDHQLFFNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3O/c1-11-6-7-14(13-5-3-2-4-12(11)13)15(17)8-9-21-10-16(18,19)20/h2-7,15H,8-10H2,1H3.
What are the key properties of 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene?
1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene has a molecular weight of 361.20 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene is sourced from PubChem (CID 103211157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).