(2,2,2-trideuterio-1-deuteriooxyethyl)benzene

C8H10O — CID 56946667

IUPAC(2,2,2-trideuterio-1-deuteriooxyethyl)benzene
SMILES[2H]OC(c1ccccc1)C([2H])([2H])[2H]
InChIInChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/i1D3,9D
InChIKeyWAPNOHKVXSQRPX-JLZJBEKYSA-N
MW126.19 g/mol
LogP1.74
Rot. Bonds3

About (2,2,2-trideuterio-1-deuteriooxyethyl)benzene

(2,2,2-trideuterio-1-deuteriooxyethyl)benzene (PubChem CID 56946667) has the molecular formula C8H10O and a molecular weight of 126.19 g/mol. Its IUPAC name is (2,2,2-trideuterio-1-deuteriooxyethyl)benzene.

Molecular Properties

Compound Name(2,2,2-trideuterio-1-deuteriooxyethyl)benzene
PubChem CID56946667
Molecular FormulaC8H10O
Molecular Weight126.19 g/mol
Exact Mass126.10
IUPAC Name(2,2,2-trideuterio-1-deuteriooxyethyl)benzene
SMILES[2H]OC(c1ccccc1)C([2H])([2H])[2H]
InChIInChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/i1D3,9D
InChIKeyWAPNOHKVXSQRPX-JLZJBEKYSA-N
XLogP1.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.19
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,2-trideuterio-1-phenylethanol
CID 15618819
(1S)-1-phenylethanol
CID 157125626
azane;(1R)-1-phenylethanol
CID 126646564
carbanide;(1R)-1-phenylethanol;zinc
CID 177390370
(1S,2S)-2-amino-3,3,3-trideuterio-1-phenylpropan-1-ol;hydrochloride
CID 76974285
2-methylpropan-2-ol;1-phenylethanol
CID 160949043
cumene;hydrogen peroxide
CID 21225480
2,3-dimethylbutane-2,3-diol;1-phenylethanol
CID 67631199
nitric acid;1-phenylethanol
CID 67855225
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
benzene-1,2-diol;1-phenylethanamine
CID 174442381
(1S)-1-amino-2-phenylpropan-1-ol
CID 130442875

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trideuterio-1-deuteriooxyethyl)benzene?
The IUPAC name of (2,2,2-trideuterio-1-deuteriooxyethyl)benzene (CID 56946667) is (2,2,2-trideuterio-1-deuteriooxyethyl)benzene.
What is the SMILES notation for (2,2,2-trideuterio-1-deuteriooxyethyl)benzene?
The canonical SMILES for (2,2,2-trideuterio-1-deuteriooxyethyl)benzene is [2H]OC(c1ccccc1)C([2H])([2H])[2H].
What is the InChIKey of (2,2,2-trideuterio-1-deuteriooxyethyl)benzene?
The InChIKey is WAPNOHKVXSQRPX-JLZJBEKYSA-N. The full InChI is InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/i1D3,9D.
What are the key properties of (2,2,2-trideuterio-1-deuteriooxyethyl)benzene?
(2,2,2-trideuterio-1-deuteriooxyethyl)benzene has a molecular weight of 126.19 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trideuterio-1-deuteriooxyethyl)benzene is sourced from PubChem (CID 56946667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).