4-bromo-3-[(2,3-difluorophenyl)methyl]oxane

C12H13BrF2O — CID 106471640

IUPAC4-bromo-3-[(2,3-difluorophenyl)methyl]oxane
SMILESFc1cccc(CC2COCCC2Br)c1F
InChIInChI=1S/C12H13BrF2O/c13-10-4-5-16-7-9(10)6-8-2-1-3-11(14)12(8)15/h1-3,9-10H,4-7H2
InChIKeyGAVPJTIJFAVUMQ-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.31
Rot. Bonds2

About 4-bromo-3-[(2,3-difluorophenyl)methyl]oxane

4-bromo-3-[(2,3-difluorophenyl)methyl]oxane (PubChem CID 106471640) has the molecular formula C12H13BrF2O and a molecular weight of 291.13 g/mol. Its IUPAC name is 4-bromo-3-[(2,3-difluorophenyl)methyl]oxane.

Molecular Properties

Compound Name4-bromo-3-[(2,3-difluorophenyl)methyl]oxane
PubChem CID106471640
Molecular FormulaC12H13BrF2O
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name4-bromo-3-[(2,3-difluorophenyl)methyl]oxane
SMILESFc1cccc(CC2COCCC2Br)c1F
InChIInChI=1S/C12H13BrF2O/c13-10-4-5-16-7-9(10)6-8-2-1-3-11(14)12(8)15/h1-3,9-10H,4-7H2
InChIKeyGAVPJTIJFAVUMQ-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-3-[(2,3-difluorophenyl)methyl]oxane 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

1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene
CID 55192642
3-[(2,3-difluorophenyl)methyl]oxan-4-one
CID 106468736
[2-[(2,3-difluorophenyl)methyl]cycloheptyl]methanamine
CID 81010182
2-[(2,3-difluorophenyl)methyl]cyclopentan-1-amine
CID 61381585
N-[[2-[(2,3-difluorophenyl)methyl]cyclobutyl]methyl]cyclopropanamine
CID 81017651
(3R,4S)-3-[(2-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167910
(3S,4R)-3-[(2-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167911
(3R,4R)-3-[(2-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167909
4-bromo-3-[(4-methylphenyl)methyl]oxane
CID 106471574
4-bromo-3-[(4-ethylphenyl)methyl]oxane
CID 106471612
1-(2,3-difluorophenyl)-3-(oxolan-3-yl)propan-2-one
CID 103986174
1-[(2-bromocyclohexyl)methyl]-2-fluorobenzene
CID 63471632

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2,3-difluorophenyl)methyl]oxane?
The IUPAC name of 4-bromo-3-[(2,3-difluorophenyl)methyl]oxane (CID 106471640) is 4-bromo-3-[(2,3-difluorophenyl)methyl]oxane.
What is the SMILES notation for 4-bromo-3-[(2,3-difluorophenyl)methyl]oxane?
The canonical SMILES for 4-bromo-3-[(2,3-difluorophenyl)methyl]oxane is Fc1cccc(CC2COCCC2Br)c1F.
What is the InChIKey of 4-bromo-3-[(2,3-difluorophenyl)methyl]oxane?
The InChIKey is GAVPJTIJFAVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c13-10-4-5-16-7-9(10)6-8-2-1-3-11(14)12(8)15/h1-3,9-10H,4-7H2.
What are the key properties of 4-bromo-3-[(2,3-difluorophenyl)methyl]oxane?
4-bromo-3-[(2,3-difluorophenyl)methyl]oxane has a molecular weight of 291.13 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2,3-difluorophenyl)methyl]oxane is sourced from PubChem (CID 106471640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).