benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene

C30H24F5NO2 — CID 158057071

IUPACbenzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene
SMILESFc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1F.O=[N+]([O-])c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H4F2.C6H5F.C6H5NO2.C6H6/c7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2*1-4H;1-5H;1-5H;1-6H
InChIKeyFKEMKMUIPXDEPW-UHFFFAOYSA-N
MW525.52 g/mol
LogP9.04
Rot. Bonds1

About benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene

benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene (PubChem CID 158057071) has the molecular formula C30H24F5NO2 and a molecular weight of 525.52 g/mol. Its IUPAC name is benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene.

Molecular Properties

Compound Namebenzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene
PubChem CID158057071
Molecular FormulaC30H24F5NO2
Molecular Weight525.52 g/mol
Exact Mass525.17
IUPAC Namebenzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene
SMILESFc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1F.O=[N+]([O-])c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H4F2.C6H5F.C6H5NO2.C6H6/c7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2*1-4H;1-5H;1-5H;1-6H
InChIKeyFKEMKMUIPXDEPW-UHFFFAOYSA-N
XLogP9.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene?
The IUPAC name of benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene (CID 158057071) is benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene.
What is the SMILES notation for benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene?
The canonical SMILES for benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene is Fc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1F.O=[N+]([O-])c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene?
The InChIKey is FKEMKMUIPXDEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4F2.C6H5F.C6H5NO2.C6H6/c7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2*1-4H;1-5H;1-5H;1-6H.
What are the key properties of benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene?
benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene has a molecular weight of 525.52 g/mol, XLogP of 9.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,2-difluorobenzene;1,3-difluorobenzene;fluorobenzene;nitrobenzene is sourced from PubChem (CID 158057071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).