1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene

C110H88F12N12 — CID 161371469

IUPAC1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene
SMILESCc1c(C#N)cc(C#N)cc1C#N.Cc1c(C#N)cccc1C#N.Cc1c(F)cc(F)cc1F.Cc1c(F)cccc1F.Cc1cc(C#N)cc(C#N)c1.Cc1cc(F)cc(F)c1.Cc1ccc(C#N)cc1.Cc1ccc(C#N)cc1C#N.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C#N)c1.Cc1cccc(F)c1.Cc1ccccc1C#N.Cc1ccccc1F
InChIInChI=1S/C10H5N3.3C9H6N2.3C8H7N.C7H5F3.3C7H6F2.3C7H7F/c1-7-9(5-12)2-8(4-11)3-10(7)6-13;1-7-2-8(5-10)4-9(3-7)6-11;1-7-2-3-8(5-10)4-9(7)6-11;1-7-8(5-10)3-2-4-9(7)6-11;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-4-6(9)2-5(8)3-7(4)10;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9;1-5-6(8)3-2-4-7(5)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h2-3H,1H3;3*2-4H,1H3;3*2-5H,1H3;2-3H,1H3;3*2-4H,1H3;3*2-5H,1H3
InChIKeyVQMYOCSCOOEPGV-UHFFFAOYSA-N
MW1805.97 g/mol
LogP28.06
Rot. Bonds

About 1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene

1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene (PubChem CID 161371469) has the molecular formula C110H88F12N12 and a molecular weight of 1805.97 g/mol. Its IUPAC name is 1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene
PubChem CID161371469
Molecular FormulaC110H88F12N12
Molecular Weight1805.97 g/mol
Exact Mass1804.71
IUPAC Name1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene
SMILESCc1c(C#N)cc(C#N)cc1C#N.Cc1c(C#N)cccc1C#N.Cc1c(F)cc(F)cc1F.Cc1c(F)cccc1F.Cc1cc(C#N)cc(C#N)c1.Cc1cc(F)cc(F)c1.Cc1ccc(C#N)cc1.Cc1ccc(C#N)cc1C#N.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C#N)c1.Cc1cccc(F)c1.Cc1ccccc1C#N.Cc1ccccc1F
InChIInChI=1S/C10H5N3.3C9H6N2.3C8H7N.C7H5F3.3C7H6F2.3C7H7F/c1-7-9(5-12)2-8(4-11)3-10(7)6-13;1-7-2-8(5-10)4-9(3-7)6-11;1-7-2-3-8(5-10)4-9(7)6-11;1-7-8(5-10)3-2-4-9(7)6-11;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-4-6(9)2-5(8)3-7(4)10;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9;1-5-6(8)3-2-4-7(5)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h2-3H,1H3;3*2-4H,1H3;3*2-5H,1H3;2-3H,1H3;3*2-4H,1H3;3*2-5H,1H3
InChIKeyVQMYOCSCOOEPGV-UHFFFAOYSA-N
XLogP28.06
TPSA285.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.97
LogP ≤ 528.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene?
The IUPAC name of 1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene (CID 161371469) is 1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene.
What is the SMILES notation for 1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene?
The canonical SMILES for 1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene is Cc1c(C#N)cc(C#N)cc1C#N.Cc1c(C#N)cccc1C#N.Cc1c(F)cc(F)cc1F.Cc1c(F)cccc1F.Cc1cc(C#N)cc(C#N)c1.Cc1cc(F)cc(F)c1.Cc1ccc(C#N)cc1.Cc1ccc(C#N)cc1C#N.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C#N)c1.Cc1cccc(F)c1.Cc1ccccc1C#N.Cc1ccccc1F.
What is the InChIKey of 1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene?
The InChIKey is VQMYOCSCOOEPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3.3C9H6N2.3C8H7N.C7H5F3.3C7H6F2.3C7H7F/c1-7-9(5-12)2-8(4-11)3-10(7)6-13;1-7-2-8(5-10)4-9(3-7)6-11;1-7-2-3-8(5-10)4-9(7)6-11;1-7-8(5-10)3-2-4-9(7)6-11;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-4-6(9)2-5(8)3-7(4)10;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9;1-5-6(8)3-2-4-7(5)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h2-3H,1H3;3*2-4H,1H3;3*2-5H,1H3;2-3H,1H3;3*2-4H,1H3;3*2-5H,1H3.
What are the key properties of 1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene?
1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene has a molecular weight of 1805.97 g/mol, XLogP of 28.06, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-methylbenzene-1,3-dicarbonitrile;4-methylbenzene-1,3-dicarbonitrile;5-methylbenzene-1,3-dicarbonitrile;2-methylbenzene-1,3,5-tricarbonitrile;2-methylbenzonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1,3,5-trifluoro-2-methylbenzene is sourced from PubChem (CID 161371469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).