1-fluoro-2-propan-2-ylcyclohexa-1,3-diene

C9H13F — CID 130368204

IUPAC1-fluoro-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=C(F)CCC=C1
InChIInChI=1S/C9H13F/c1-7(2)8-5-3-4-6-9(8)10/h3,5,7H,4,6H2,1-2H3
InChIKeyJJGFRXWOWVUWMS-UHFFFAOYSA-N
MW140.20 g/mol
LogP3.22
Rot. Bonds1

About 1-fluoro-2-propan-2-ylcyclohexa-1,3-diene

1-fluoro-2-propan-2-ylcyclohexa-1,3-diene (PubChem CID 130368204) has the molecular formula C9H13F and a molecular weight of 140.20 g/mol. Its IUPAC name is 1-fluoro-2-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-2-propan-2-ylcyclohexa-1,3-diene
PubChem CID130368204
Molecular FormulaC9H13F
Molecular Weight140.20 g/mol
Exact Mass140.10
IUPAC Name1-fluoro-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=C(F)CCC=C1
InChIInChI=1S/C9H13F/c1-7(2)8-5-3-4-6-9(8)10/h3,5,7H,4,6H2,1-2H3
InChIKeyJJGFRXWOWVUWMS-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.20
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

p-Mentha-2,4-diene
CID 6428962
1,5,8-p-Menthatriene
CID 527424
3,7-Dimethylocta-2E,4E-diene
CID 5463316
5-Methylcyclohexa-1,3-diene
CID 140568
4-Isopropylphenylmagnesium bromide
CID 12865028
1,3-Cyclopentadiene, 2-(1-methylethyl)
CID 528172
1,2-Dimethyl-3-vinyl-1,4-cyclohexadiene
CID 576908
Isomyocorene
CID 5367571
3,7-Dimethylocta-2,4-diene
CID 521738
5,6-Dimethyl-1,3-cyclohexadiene
CID 564578
2-Ethyl-1,3-cyclohexadiene
CID 14226017
2,6-Dimethyl-1,3-heptadiene
CID 520122

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-2-propan-2-ylcyclohexa-1,3-diene (CID 130368204) is 1-fluoro-2-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-2-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-2-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=C(F)CCC=C1.
What is the InChIKey of 1-fluoro-2-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is JJGFRXWOWVUWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F/c1-7(2)8-5-3-4-6-9(8)10/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 1-fluoro-2-propan-2-ylcyclohexa-1,3-diene?
1-fluoro-2-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 140.20 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 130368204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).