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

C39H57F3 — CID 161202897

IUPACbenzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane
SMILESC1CCCCC1.CC1CCCC(F)C1.CC1CCCCC1.Cc1cccc(F)c1.Fc1ccccc1.c1ccccc1
InChIInChI=1S/C7H13F.C7H7F.C7H14.C6H5F.C6H12.C6H6/c2*1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1/h6-7H,2-5H2,1H3;2-5H,1H3;7H,2-6H2,1H3;1-5H;1-6H2;1-6H
InChIKeyUVFHSPLUIOMOIO-UHFFFAOYSA-N
MW582.88 g/mol
LogP13.11
Rot. Bonds

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

benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane (PubChem CID 161202897) has the molecular formula C39H57F3 and a molecular weight of 582.88 g/mol. Its IUPAC name is benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane.

Molecular Properties

Compound Namebenzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane
PubChem CID161202897
Molecular FormulaC39H57F3
Molecular Weight582.88 g/mol
Exact Mass582.44
IUPAC Namebenzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane
SMILESC1CCCCC1.CC1CCCC(F)C1.CC1CCCCC1.Cc1cccc(F)c1.Fc1ccccc1.c1ccccc1
InChIInChI=1S/C7H13F.C7H7F.C7H14.C6H5F.C6H12.C6H6/c2*1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1/h6-7H,2-5H2,1H3;2-5H,1H3;7H,2-6H2,1H3;1-5H;1-6H2;1-6H
InChIKeyUVFHSPLUIOMOIO-UHFFFAOYSA-N
XLogP13.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.88
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane?
The IUPAC name of benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane (CID 161202897) is benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane.
What is the SMILES notation for benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane?
The canonical SMILES for benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane is C1CCCCC1.CC1CCCC(F)C1.CC1CCCCC1.Cc1cccc(F)c1.Fc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane?
The InChIKey is UVFHSPLUIOMOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F.C7H7F.C7H14.C6H5F.C6H12.C6H6/c2*1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1/h6-7H,2-5H2,1H3;2-5H,1H3;7H,2-6H2,1H3;1-5H;1-6H2;1-6H.
What are the key properties of benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane?
benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane has a molecular weight of 582.88 g/mol, XLogP of 13.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane is sourced from PubChem (CID 161202897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).