benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene

C37H45F3 — CID 159130985

IUPACbenzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene
SMILESC1=CCCCC1.C1CCCCC1.Cc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1.c1ccccc1
InChIInChI=1S/C7H7F.2C6H5F.C6H12.C6H10.C6H6/c1-6-3-2-4-7(8)5-6;2*7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1/h2-5H,1H3;2*1-5H;1-6H2;1-2H,3-6H2;1-6H
InChIKeyKGWSRTXFGIPQRO-UHFFFAOYSA-N
MW546.76 g/mol
LogP11.93
Rot. Bonds

About benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene

benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene (PubChem CID 159130985) has the molecular formula C37H45F3 and a molecular weight of 546.76 g/mol. Its IUPAC name is benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene.

Molecular Properties

Compound Namebenzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene
PubChem CID159130985
Molecular FormulaC37H45F3
Molecular Weight546.76 g/mol
Exact Mass546.35
IUPAC Namebenzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene
SMILESC1=CCCCC1.C1CCCCC1.Cc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1.c1ccccc1
InChIInChI=1S/C7H7F.2C6H5F.C6H12.C6H10.C6H6/c1-6-3-2-4-7(8)5-6;2*7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1/h2-5H,1H3;2*1-5H;1-6H2;1-2H,3-6H2;1-6H
InChIKeyKGWSRTXFGIPQRO-UHFFFAOYSA-N
XLogP11.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;1-fluoro-3-methylbenzene
CID 123790085
benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane
CID 161202897
sodium;1-fluoro-3-methylbenzene;hydride
CID 174603883
1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene
CID 160743052
1,4-dimethylcyclohexane;1-fluoro-3-methylbenzene
CID 143126796
cyclohexene;methylcyclohexane;toluene
CID 158972627
ethane;1-fluoro-3-methylbenzene;tetrachloromethane
CID 91543294
1,3-difluoro-2-methylbenzene;1-fluoro-3-methylbenzene
CID 143240223
cycloocta-1,5-diene;rhodium;1,3-xylene;tetrafluoroborate
CID 160598465
cyclopropanecarboxylic acid;1-fluoro-3-methylbenzene
CID 144506974
1-fluoro-4-methylbenzene;methylcyclobutane;toluene
CID 145168505
benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene
CID 158540196

Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene?
The IUPAC name of benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene (CID 159130985) is benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene.
What is the SMILES notation for benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene?
The canonical SMILES for benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene is C1=CCCCC1.C1CCCCC1.Cc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene?
The InChIKey is KGWSRTXFGIPQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F.2C6H5F.C6H12.C6H10.C6H6/c1-6-3-2-4-7(8)5-6;2*7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1/h2-5H,1H3;2*1-5H;1-6H2;1-2H,3-6H2;1-6H.
What are the key properties of benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene?
benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene has a molecular weight of 546.76 g/mol, XLogP of 11.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene is sourced from PubChem (CID 159130985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).