2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene

C13H10BrF3O — CID 123131844

IUPAC2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene
SMILESFC(F)(F)OC(CBr)c1ccc2ccccc2c1
InChIInChI=1S/C13H10BrF3O/c14-8-12(18-13(15,16)17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8H2
InChIKeyJJQAQDBNFAQHAC-UHFFFAOYSA-N
MW319.12 g/mol
LogP4.81
Rot. Bonds3

About 2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene

2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene (PubChem CID 123131844) has the molecular formula C13H10BrF3O and a molecular weight of 319.12 g/mol. Its IUPAC name is 2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene
PubChem CID123131844
Molecular FormulaC13H10BrF3O
Molecular Weight319.12 g/mol
Exact Mass317.99
IUPAC Name2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene
SMILESFC(F)(F)OC(CBr)c1ccc2ccccc2c1
InChIInChI=1S/C13H10BrF3O/c14-8-12(18-13(15,16)17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8H2
InChIKeyJJQAQDBNFAQHAC-UHFFFAOYSA-N
XLogP4.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Naphthalen-2-yl)oxirane
CID 30333
2,2,2-Trifluoro-1-(naphthalen-2-yl)ethan-1-ol
CID 3765592
2-Bromo-1-(naphthalen-2-yl)ethan-1-ol
CID 13102054
1a,9a-Dihydrophenanthro(1,2-b)oxirene
CID 148323
1a,9c-Dihydrophenanthro(3,4-b)oxirene
CID 148324
2-Naphthalen-1-yloxetane
CID 18412934
(R)-2,2,2-Trifluoro-1-(2-naphthyl)ethanol
CID 10987939
2-[(Chloromethoxy)methyl]naphthalene (ca. 2mol/L in Toluene)
CID 101409515
7-(bromomethyl)-3,4-dihydro-1H-2-benzopyran
CID 137963899
2-(3,3-Difluoro-1-methoxypropyl)naphthalene
CID 132514348
(2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane
CID 139247600
Anthracene 1,2-oxide
CID 125832

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene?
The IUPAC name of 2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene (CID 123131844) is 2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene.
What is the SMILES notation for 2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene?
The canonical SMILES for 2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene is FC(F)(F)OC(CBr)c1ccc2ccccc2c1.
What is the InChIKey of 2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene?
The InChIKey is JJQAQDBNFAQHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O/c14-8-12(18-13(15,16)17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8H2.
What are the key properties of 2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene?
2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene has a molecular weight of 319.12 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-1-(trifluoromethoxy)ethyl]naphthalene is sourced from PubChem (CID 123131844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).