ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene

C29H41F3 — CID 154657963

IUPACethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene
SMILESCC.CC(C)C1=CCCC=C1F.CC(C)c1ccc(F)cc1.CC(C)c1cccc(F)c1
InChIInChI=1S/2C9H11F.C9H13F.C2H6/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-2/h2*3-7H,1-2H3;5-7H,3-4H2,1-2H3;1-2H3
InChIKeyXWCGINCVDYMKLK-UHFFFAOYSA-N
MW446.64 g/mol
LogP10.14
Rot. Bonds3

About ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene

ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene (PubChem CID 154657963) has the molecular formula C29H41F3 and a molecular weight of 446.64 g/mol. Its IUPAC name is ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene
PubChem CID154657963
Molecular FormulaC29H41F3
Molecular Weight446.64 g/mol
Exact Mass446.32
IUPAC Nameethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene
SMILESCC.CC(C)C1=CCCC=C1F.CC(C)c1ccc(F)cc1.CC(C)c1cccc(F)c1
InChIInChI=1S/2C9H11F.C9H13F.C2H6/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-2/h2*3-7H,1-2H3;5-7H,3-4H2,1-2H3;1-2H3
InChIKeyXWCGINCVDYMKLK-UHFFFAOYSA-N
XLogP10.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 164524639
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene
CID 155735677
1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene
CID 164524633
1-fluoro-4-propan-2-ylbenzene;2-methylpropane
CID 177367696
1-(4-fluorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]ethanamine
CID 81364880
1-(4-fluorophenyl)-5-propan-2-ylazulene
CID 19815703
1-(4-fluorophenyl)-N-[1-(3-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 43685516
1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene
CID 159352730
deuterium monohydride;1-fluoro-4-propan-2-ylbenzene
CID 167565011
1,2-difluoro-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene
CID 157456603
(1S,2R)-1-amino-1-(3-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171161576

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene (CID 154657963) is ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene is CC.CC(C)C1=CCCC=C1F.CC(C)c1ccc(F)cc1.CC(C)c1cccc(F)c1.
What is the InChIKey of ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is XWCGINCVDYMKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11F.C9H13F.C2H6/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-2/h2*3-7H,1-2H3;5-7H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene?
ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 446.64 g/mol, XLogP of 10.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-3-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 154657963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).