ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene

C22H28F2 — CID 153354240

IUPACethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene
SMILESCC.CC1=CC=C(C2=C(F)C=C(C3=C(F)C=C(C)CC3)CC2)CC1
InChIInChI=1S/C20H22F2.C2H6/c1-13-3-6-15(7-4-13)17-10-8-16(12-20(17)22)18-9-5-14(2)11-19(18)21;1-2/h3,6,11-12H,4-5,7-10H2,1-2H3;1-2H3
InChIKeyNPMCKJTYKPFBOW-UHFFFAOYSA-N
MW330.46 g/mol
LogP7.59
Rot. Bonds2

About ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene

ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene (PubChem CID 153354240) has the molecular formula C22H28F2 and a molecular weight of 330.46 g/mol. Its IUPAC name is ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene
PubChem CID153354240
Molecular FormulaC22H28F2
Molecular Weight330.46 g/mol
Exact Mass330.22
IUPAC Nameethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene
SMILESCC.CC1=CC=C(C2=C(F)C=C(C3=C(F)C=C(C)CC3)CC2)CC1
InChIInChI=1S/C20H22F2.C2H6/c1-13-3-6-15(7-4-13)17-10-8-16(12-20(17)22)18-9-5-14(2)11-19(18)21;1-2/h3,6,11-12H,4-5,7-10H2,1-2H3;1-2H3
InChIKeyNPMCKJTYKPFBOW-UHFFFAOYSA-N
XLogP7.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene with MolForge

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Related Compounds

2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane
CID 142541003
CID 143958487
CID 143958487
10-methyltricyclo[6.2.1.02,5]undeca-1,5,7,9-tetraene
CID 90717187
1,4-dimethylcyclohexa-1,3-diene;1,4-xylene
CID 142004310
1-chloro-4-methylcyclohexa-1,3-diene;ethane
CID 143258352
2-fluoro-4-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 143584867
1-ethyl-4-(4-methylcyclohexa-1,3-dien-1-yl)benzene
CID 123766505
1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene
CID 144809527
ethane;methanamine;4-methylcyclohexa-1,3-dien-1-amine
CID 143366498
1-cyclohexa-1,3-dien-1-yl-4-methylcyclohexa-1,3-diene;propane
CID 156750988
2-(difluoromethyl)-1-fluoro-4-methylcyclohexa-1,3-diene;ethane
CID 142342059
4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol
CID 88934199

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene?
The IUPAC name of ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene (CID 153354240) is ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene?
The canonical SMILES for ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene is CC.CC1=CC=C(C2=C(F)C=C(C3=C(F)C=C(C)CC3)CC2)CC1.
What is the InChIKey of ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene?
The InChIKey is NPMCKJTYKPFBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2.C2H6/c1-13-3-6-15(7-4-13)17-10-8-16(12-20(17)22)18-9-5-14(2)11-19(18)21;1-2/h3,6,11-12H,4-5,7-10H2,1-2H3;1-2H3.
What are the key properties of ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene?
ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene has a molecular weight of 330.46 g/mol, XLogP of 7.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 153354240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).