1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene

C20H30F2 — CID 177243602

IUPAC1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene
SMILESCC.CC.Cc1cccc(C(F)F)c1.Cc1cccc(C)c1
InChIInChI=1S/C8H8F2.C8H10.2C2H6/c1-6-3-2-4-7(5-6)8(9)10;1-7-4-3-5-8(2)6-7;2*1-2/h2-5,8H,1H3;3-6H,1-2H3;2*1-2H3
InChIKeyRVFLOFXJNYEDHF-UHFFFAOYSA-N
MW308.46 g/mol
LogP7.29
Rot. Bonds1

About 1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene

1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene (PubChem CID 177243602) has the molecular formula C20H30F2 and a molecular weight of 308.46 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene.

Molecular Properties

Compound Name1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene
PubChem CID177243602
Molecular FormulaC20H30F2
Molecular Weight308.46 g/mol
Exact Mass308.23
IUPAC Name1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene
SMILESCC.CC.Cc1cccc(C(F)F)c1.Cc1cccc(C)c1
InChIInChI=1S/C8H8F2.C8H10.2C2H6/c1-6-3-2-4-7(5-6)8(9)10;1-7-4-3-5-8(2)6-7;2*1-2/h2-5,8H,1H3;3-6H,1-2H3;2*1-2H3
InChIKeyRVFLOFXJNYEDHF-UHFFFAOYSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
[(1S)-1-(3-methylphenyl)ethyl]azanium chloride
CID 155931226
1-methyl-3-(1,2,2-trifluoroethyl)benzene
CID 147922323
ethane;1,3-xylene
CID 54570178
(1R)-2-methyl-1-(3-methylphenyl)propan-1-amine
CID 45072365
1-[fluoro(phenyl)methyl]-3-methylbenzene
CID 54364294
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
CID 142381961
CID 142381961
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
ethane;methane;1,3-xylene
CID 145463381
ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene?
The IUPAC name of 1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene (CID 177243602) is 1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene.
What is the SMILES notation for 1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene?
The canonical SMILES for 1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene is CC.CC.Cc1cccc(C(F)F)c1.Cc1cccc(C)c1.
What is the InChIKey of 1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene?
The InChIKey is RVFLOFXJNYEDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2.C8H10.2C2H6/c1-6-3-2-4-7(5-6)8(9)10;1-7-4-3-5-8(2)6-7;2*1-2/h2-5,8H,1H3;3-6H,1-2H3;2*1-2H3.
What are the key properties of 1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene?
1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene has a molecular weight of 308.46 g/mol, XLogP of 7.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene is sourced from PubChem (CID 177243602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).