3-[chloro(dideuterio)methyl]furan

C5H5ClO — CID 169436301

IUPAC3-[chloro(dideuterio)methyl]furan
SMILES[2H]C([2H])(Cl)c1ccoc1
InChIInChI=1S/C5H5ClO/c6-3-5-1-2-7-4-5/h1-2,4H,3H2/i3D2
InChIKeyWECUIJXZKLGURU-SMZGMGDZSA-N
MW118.56 g/mol
LogP2.02
Rot. Bonds1

About 3-[chloro(dideuterio)methyl]furan

3-[chloro(dideuterio)methyl]furan (PubChem CID 169436301) has the molecular formula C5H5ClO and a molecular weight of 118.56 g/mol. Its IUPAC name is 3-[chloro(dideuterio)methyl]furan.

Molecular Properties

Compound Name3-[chloro(dideuterio)methyl]furan
PubChem CID169436301
Molecular FormulaC5H5ClO
Molecular Weight118.56 g/mol
Exact Mass118.02
IUPAC Name3-[chloro(dideuterio)methyl]furan
SMILES[2H]C([2H])(Cl)c1ccoc1
InChIInChI=1S/C5H5ClO/c6-3-5-1-2-7-4-5/h1-2,4H,3H2/i3D2
InChIKeyWECUIJXZKLGURU-SMZGMGDZSA-N
XLogP2.02
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.56
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3-(chloromethyl)furan
CID 174487310
1-(furan-3-yl)-N-(furan-3-ylmethyl)methanamine
CID 115607346
3-ethylfuran;methanol
CID 174626479
N-(furan-3-ylmethyl)methanimine
CID 154530628
3-[2-benzyl-3-chloro-2-(chloromethyl)propyl]furan
CID 83183133
3-[[1-(chloromethyl)cyclobutyl]methyl]furan
CID 83182335
3-(3-chlorobutyl)furan
CID 64514685
3-chloro-N-(furan-3-ylmethyl)-N-methylpropan-1-amine
CID 61422654
3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]furan
CID 83183227
ethane;3-ethylfuran;formaldehyde
CID 143985249
furan-3-ylmethanesulfonyl fluoride
CID 165483792
(E)-5-(furan-3-yl)pent-2-en-1-ol
CID 121419604

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(dideuterio)methyl]furan?
The IUPAC name of 3-[chloro(dideuterio)methyl]furan (CID 169436301) is 3-[chloro(dideuterio)methyl]furan.
What is the SMILES notation for 3-[chloro(dideuterio)methyl]furan?
The canonical SMILES for 3-[chloro(dideuterio)methyl]furan is [2H]C([2H])(Cl)c1ccoc1.
What is the InChIKey of 3-[chloro(dideuterio)methyl]furan?
The InChIKey is WECUIJXZKLGURU-SMZGMGDZSA-N. The full InChI is InChI=1S/C5H5ClO/c6-3-5-1-2-7-4-5/h1-2,4H,3H2/i3D2.
What are the key properties of 3-[chloro(dideuterio)methyl]furan?
3-[chloro(dideuterio)methyl]furan has a molecular weight of 118.56 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(dideuterio)methyl]furan is sourced from PubChem (CID 169436301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).