ethane;ethyl 5-fluoro-2-methylbenzoate

C12H17FO2 — CID 143556291

IUPACethane;ethyl 5-fluoro-2-methylbenzoate
SMILESCC.CCOC(=O)c1cc(F)ccc1C
InChIInChI=1S/C10H11FO2.C2H6/c1-3-13-10(12)9-6-8(11)5-4-7(9)2;1-2/h4-6H,3H2,1-2H3;1-2H3
InChIKeyNMLXHGWREDDVEC-UHFFFAOYSA-N
MW212.26 g/mol
LogP3.34
Rot. Bonds2

About ethane;ethyl 5-fluoro-2-methylbenzoate

ethane;ethyl 5-fluoro-2-methylbenzoate (PubChem CID 143556291) has the molecular formula C12H17FO2 and a molecular weight of 212.26 g/mol. Its IUPAC name is ethane;ethyl 5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Nameethane;ethyl 5-fluoro-2-methylbenzoate
PubChem CID143556291
Molecular FormulaC12H17FO2
Molecular Weight212.26 g/mol
Exact Mass212.12
IUPAC Nameethane;ethyl 5-fluoro-2-methylbenzoate
SMILESCC.CCOC(=O)c1cc(F)ccc1C
InChIInChI=1S/C10H11FO2.C2H6/c1-3-13-10(12)9-6-8(11)5-4-7(9)2;1-2/h4-6H,3H2,1-2H3;1-2H3
InChIKeyNMLXHGWREDDVEC-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-fluoro-2-methylbenzoate?
The IUPAC name of ethane;ethyl 5-fluoro-2-methylbenzoate (CID 143556291) is ethane;ethyl 5-fluoro-2-methylbenzoate.
What is the SMILES notation for ethane;ethyl 5-fluoro-2-methylbenzoate?
The canonical SMILES for ethane;ethyl 5-fluoro-2-methylbenzoate is CC.CCOC(=O)c1cc(F)ccc1C.
What is the InChIKey of ethane;ethyl 5-fluoro-2-methylbenzoate?
The InChIKey is NMLXHGWREDDVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2.C2H6/c1-3-13-10(12)9-6-8(11)5-4-7(9)2;1-2/h4-6H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 5-fluoro-2-methylbenzoate?
ethane;ethyl 5-fluoro-2-methylbenzoate has a molecular weight of 212.26 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-fluoro-2-methylbenzoate is sourced from PubChem (CID 143556291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).