1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene

C20H29F — CID 155712803

IUPAC1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene
SMILESCCC.CCc1cccc(F)c1C.Cc1ccc(C)cc1
InChIInChI=1S/C9H11F.C8H10.C3H8/c1-3-8-5-4-6-9(10)7(8)2;1-7-3-5-8(2)6-4-7;1-3-2/h4-6H,3H2,1-2H3;3-6H,1-2H3;3H2,1-2H3
InChIKeyCRSMDVKNFGLUOY-UHFFFAOYSA-N
MW288.45 g/mol
LogP6.42
Rot. Bonds1

About 1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene

1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene (PubChem CID 155712803) has the molecular formula C20H29F and a molecular weight of 288.45 g/mol. Its IUPAC name is 1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene.

Molecular Properties

Compound Name1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene
PubChem CID155712803
Molecular FormulaC20H29F
Molecular Weight288.45 g/mol
Exact Mass288.23
IUPAC Name1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene
SMILESCCC.CCc1cccc(F)c1C.Cc1ccc(C)cc1
InChIInChI=1S/C9H11F.C8H10.C3H8/c1-3-8-5-4-6-9(10)7(8)2;1-7-3-5-8(2)6-4-7;1-3-2/h4-6H,3H2,1-2H3;3-6H,1-2H3;3H2,1-2H3
InChIKeyCRSMDVKNFGLUOY-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.45
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene?
The IUPAC name of 1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene (CID 155712803) is 1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene.
What is the SMILES notation for 1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene?
The canonical SMILES for 1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene is CCC.CCc1cccc(F)c1C.Cc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene?
The InChIKey is CRSMDVKNFGLUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F.C8H10.C3H8/c1-3-8-5-4-6-9(10)7(8)2;1-7-3-5-8(2)6-4-7;1-3-2/h4-6H,3H2,1-2H3;3-6H,1-2H3;3H2,1-2H3.
What are the key properties of 1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene?
1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene has a molecular weight of 288.45 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-fluoro-2-methylbenzene;propane;1,4-xylene is sourced from PubChem (CID 155712803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).