ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene

C11H17F — CID 142113281

IUPACethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene
SMILESCC.CC1=CC(C)C(F)=CC=C1
InChIInChI=1S/C9H11F.C2H6/c1-7-4-3-5-9(10)8(2)6-7;1-2/h3-6,8H,1-2H3;1-2H3
InChIKeyKNYSCMLKRFFPDX-UHFFFAOYSA-N
MW168.25 g/mol
LogP4.02
Rot. Bonds

About ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene

ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 142113281) has the molecular formula C11H17F and a molecular weight of 168.25 g/mol. Its IUPAC name is ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene
PubChem CID142113281
Molecular FormulaC11H17F
Molecular Weight168.25 g/mol
Exact Mass168.13
IUPAC Nameethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene
SMILESCC.CC1=CC(C)C(F)=CC=C1
InChIInChI=1S/C9H11F.C2H6/c1-7-4-3-5-9(10)8(2)6-7;1-2/h3-6,8H,1-2H3;1-2H3
InChIKeyKNYSCMLKRFFPDX-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.25
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-fluoro-2,6-dimethylcyclohexa-1,3-diene
CID 89049672
CID 102088109
CID 102088109
(1Z,3Z)-1,5,8-trimethylcycloocta-1,3,5-triene
CID 145266562
1,6-dimethyl-5-methylidenecyclohexa-1,3-diene
CID 141384688
methyl 2,6-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670723
10b,10c-dihydropyrene;ethane
CID 123567787
(5S)-1-fluoro-4,5-dimethylcyclopenta-1,3-diene
CID 163495167
ethane;5-fluoro-1-methylcyclohepta-1,3,5-triene
CID 145198191
(2Z)-3-fluoro-6-methylbicyclo[6.1.0]nona-2,4,6-triene
CID 174150100
5-methyl-1,3,3a,7a-tetrahydroinden-2-one
CID 58169662
6-fluoro-4-methylcyclohexa-2,4-diene-1-thione
CID 174553016
ethane;2-fluoro-5,6-dimethylcyclohexa-1,3-diene
CID 144993516

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene (CID 142113281) is ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene is CC.CC1=CC(C)C(F)=CC=C1.
What is the InChIKey of ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is KNYSCMLKRFFPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F.C2H6/c1-7-4-3-5-9(10)8(2)6-7;1-2/h3-6,8H,1-2H3;1-2H3.
What are the key properties of ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene?
ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 168.25 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-5,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142113281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).