ethane;(4-ethylphenyl)methyl carbonofluoridate

C12H17FO2 — CID 178047310

IUPACethane;(4-ethylphenyl)methyl carbonofluoridate
SMILESCC.CCc1ccc(COC(=O)F)cc1
InChIInChI=1S/C10H11FO2.C2H6/c1-2-8-3-5-9(6-4-8)7-13-10(11)12;1-2/h3-6H,2,7H2,1H3;1-2H3
InChIKeyHHZYQRQQZBTXFM-UHFFFAOYSA-N
MW212.26 g/mol
LogP3.88
Rot. Bonds3

About ethane;(4-ethylphenyl)methyl carbonofluoridate

ethane;(4-ethylphenyl)methyl carbonofluoridate (PubChem CID 178047310) has the molecular formula C12H17FO2 and a molecular weight of 212.26 g/mol. Its IUPAC name is ethane;(4-ethylphenyl)methyl carbonofluoridate.

Molecular Properties

Compound Nameethane;(4-ethylphenyl)methyl carbonofluoridate
PubChem CID178047310
Molecular FormulaC12H17FO2
Molecular Weight212.26 g/mol
Exact Mass212.12
IUPAC Nameethane;(4-ethylphenyl)methyl carbonofluoridate
SMILESCC.CCc1ccc(COC(=O)F)cc1
InChIInChI=1S/C10H11FO2.C2H6/c1-2-8-3-5-9(6-4-8)7-13-10(11)12;1-2/h3-6H,2,7H2,1H3;1-2H3
InChIKeyHHZYQRQQZBTXFM-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;(4-ethylphenyl)methyl carbonofluoridate?
The IUPAC name of ethane;(4-ethylphenyl)methyl carbonofluoridate (CID 178047310) is ethane;(4-ethylphenyl)methyl carbonofluoridate.
What is the SMILES notation for ethane;(4-ethylphenyl)methyl carbonofluoridate?
The canonical SMILES for ethane;(4-ethylphenyl)methyl carbonofluoridate is CC.CCc1ccc(COC(=O)F)cc1.
What is the InChIKey of ethane;(4-ethylphenyl)methyl carbonofluoridate?
The InChIKey is HHZYQRQQZBTXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2.C2H6/c1-2-8-3-5-9(6-4-8)7-13-10(11)12;1-2/h3-6H,2,7H2,1H3;1-2H3.
What are the key properties of ethane;(4-ethylphenyl)methyl carbonofluoridate?
ethane;(4-ethylphenyl)methyl carbonofluoridate has a molecular weight of 212.26 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-ethylphenyl)methyl carbonofluoridate is sourced from PubChem (CID 178047310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).