1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene

C21H22F2 — CID 160743052

IUPAC1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene
SMILESCc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1F
InChIInChI=1S/2C7H7F.C7H8/c1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7/h2*2-5H,1H3;2-6H,1H3
InChIKeyRVVMLVUCVIGHEP-UHFFFAOYSA-N
MW312.40 g/mol
LogP6.26
Rot. Bonds

About 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene

1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene (PubChem CID 160743052) has the molecular formula C21H22F2 and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene.

Molecular Properties

Compound Name1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene
PubChem CID160743052
Molecular FormulaC21H22F2
Molecular Weight312.40 g/mol
Exact Mass312.17
IUPAC Name1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene
SMILESCc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1F
InChIInChI=1S/2C7H7F.C7H8/c1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7/h2*2-5H,1H3;2-6H,1H3
InChIKeyRVVMLVUCVIGHEP-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.40
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-difluoro-2-methylbenzene;1-fluoro-3-methylbenzene
CID 143240223
ethane;1-fluoro-3-methylbenzene
CID 123790085
1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene
CID 159607642
benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene
CID 158540196
1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-2H-pyrrole;toluene;1,2-xylene;1,4-xylene
CID 161313771
sodium;1-fluoro-3-methylbenzene;hydride
CID 174603883
acetylene;1-fluoro-2-methylbenzene
CID 175248306
ethane;1-fluoro-2-methylbenzene;methane
CID 143320188
1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene
CID 157185821
1,2-difluoro-4-methylbenzene;ethane;1-fluoro-3-methylbenzene
CID 144581730
1-fluoro-2-methylbenzene;formaldehyde
CID 143723361
acetylene;ethane;1-fluoro-2-methylbenzene
CID 145259299

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene?
The IUPAC name of 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene (CID 160743052) is 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene.
What is the SMILES notation for 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene?
The canonical SMILES for 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene is Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1F.
What is the InChIKey of 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene?
The InChIKey is RVVMLVUCVIGHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7F.C7H8/c1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7/h2*2-5H,1H3;2-6H,1H3.
What are the key properties of 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene?
1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene has a molecular weight of 312.40 g/mol, XLogP of 6.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene is sourced from PubChem (CID 160743052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).