ethane;3-fluoro-1-methylcyclohexa-1,3-diene

C11H21F — CID 144598222

IUPACethane;3-fluoro-1-methylcyclohexa-1,3-diene
SMILESCC.CC.CC1=CC(F)=CCC1
InChIInChI=1S/C7H9F.2C2H6/c1-6-3-2-4-7(8)5-6;2*1-2/h4-5H,2-3H2,1H3;2*1-2H3
InChIKeyIGRPBRUBAZCZKW-UHFFFAOYSA-N
MW172.29 g/mol
LogP4.63
Rot. Bonds

About ethane;3-fluoro-1-methylcyclohexa-1,3-diene

ethane;3-fluoro-1-methylcyclohexa-1,3-diene (PubChem CID 144598222) has the molecular formula C11H21F and a molecular weight of 172.29 g/mol. Its IUPAC name is ethane;3-fluoro-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;3-fluoro-1-methylcyclohexa-1,3-diene
PubChem CID144598222
Molecular FormulaC11H21F
Molecular Weight172.29 g/mol
Exact Mass172.16
IUPAC Nameethane;3-fluoro-1-methylcyclohexa-1,3-diene
SMILESCC.CC.CC1=CC(F)=CCC1
InChIInChI=1S/C7H9F.2C2H6/c1-6-3-2-4-7(8)5-6;2*1-2/h4-5H,2-3H2,1H3;2*1-2H3
InChIKeyIGRPBRUBAZCZKW-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-fluoro-1-methylcyclohepta-1,3-diene
CID 143151930
ethane;5-methylcyclohexa-1,5-dien-1-amine
CID 144692983
ethane;1-methylcyclobutene
CID 91484029
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
1-methylcyclobutene;sulfane
CID 90109296
3-ethyl-1-methylcyclohexa-1,3-diene
CID 91479514
(3-fluorocyclohexa-1,3-dien-1-yl)methanamine
CID 129171320
5-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 14219118
ethane;N,N,5-trimethylcyclohexa-1,5-diene-1-sulfinamide
CID 170725421
ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene
CID 142305547
(1E,3E,6E)-1,3-difluoro-7-methylcycloocta-1,3,6-triene
CID 130195066
3-fluoro-1-[(1-methylcyclopropyl)methoxy]cyclohexa-1,3-diene
CID 173485583

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-1-methylcyclohexa-1,3-diene?
The IUPAC name of ethane;3-fluoro-1-methylcyclohexa-1,3-diene (CID 144598222) is ethane;3-fluoro-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for ethane;3-fluoro-1-methylcyclohexa-1,3-diene?
The canonical SMILES for ethane;3-fluoro-1-methylcyclohexa-1,3-diene is CC.CC.CC1=CC(F)=CCC1.
What is the InChIKey of ethane;3-fluoro-1-methylcyclohexa-1,3-diene?
The InChIKey is IGRPBRUBAZCZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F.2C2H6/c1-6-3-2-4-7(8)5-6;2*1-2/h4-5H,2-3H2,1H3;2*1-2H3.
What are the key properties of ethane;3-fluoro-1-methylcyclohexa-1,3-diene?
ethane;3-fluoro-1-methylcyclohexa-1,3-diene has a molecular weight of 172.29 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 144598222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).