2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol

C13H11BrF2O2 — CID 107140252

IUPAC2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol
SMILESCOc1ccc(C(O)C(F)(F)Br)c2ccccc12
InChIInChI=1S/C13H11BrF2O2/c1-18-11-7-6-10(12(17)13(14,15)16)8-4-2-3-5-9(8)11/h2-7,12,17H,1H3
InChIKeyWAEGUOBUIQICPQ-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.87
Rot. Bonds3

About 2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol

2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol (PubChem CID 107140252) has the molecular formula C13H11BrF2O2 and a molecular weight of 317.13 g/mol. Its IUPAC name is 2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol.

Molecular Properties

Compound Name2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol
PubChem CID107140252
Molecular FormulaC13H11BrF2O2
Molecular Weight317.13 g/mol
Exact Mass315.99
IUPAC Name2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol
SMILESCOc1ccc(C(O)C(F)(F)Br)c2ccccc12
InChIInChI=1S/C13H11BrF2O2/c1-18-11-7-6-10(12(17)13(14,15)16)8-4-2-3-5-9(8)11/h2-7,12,17H,1H3
InChIKeyWAEGUOBUIQICPQ-UHFFFAOYSA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxynaphthalen-1-yl)-2,2-dimethylpropan-1-ol
CID 61101734
(1R)-1-(4-methoxynaphthalen-1-yl)ethanol
CID 82758527
(1R)-2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethanamine
CID 29081387
cyclopropyl-(4-methoxynaphthalen-1-yl)methanol
CID 61100695
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxynaphthalen-1-yl)ethyl]naphthalene
CID 2202790
1-(1-bromo-2-methylpropyl)-4-methoxynaphthalene
CID 63439056
1-(4-methoxynaphthalen-1-yl)propane-1,2,3-triol
CID 170818647
(2,2-dimethylcyclopropyl)-(4-methoxynaphthalen-1-yl)methanol
CID 107002440
2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one
CID 151420468
1-(4-methoxynaphthalen-1-yl)octan-1-ol
CID 63426458
(1R)-1-(2,3-dimethoxyphenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propan-1-ol
CID 13460352
methyl 2-amino-2-(4-methoxynaphthalen-1-yl)acetate
CID 79016866

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol?
The IUPAC name of 2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol (CID 107140252) is 2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol.
What is the SMILES notation for 2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol?
The canonical SMILES for 2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol is COc1ccc(C(O)C(F)(F)Br)c2ccccc12.
What is the InChIKey of 2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol?
The InChIKey is WAEGUOBUIQICPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2O2/c1-18-11-7-6-10(12(17)13(14,15)16)8-4-2-3-5-9(8)11/h2-7,12,17H,1H3.
What are the key properties of 2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol?
2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol has a molecular weight of 317.13 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoro-1-(4-methoxynaphthalen-1-yl)ethanol is sourced from PubChem (CID 107140252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).