2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene

C9H12F2 — CID 178056899

IUPAC2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene
SMILESCCC1=C(C(F)F)C=CCC1
InChIInChI=1S/C9H12F2/c1-2-7-5-3-4-6-8(7)9(10)11/h4,6,9H,2-3,5H2,1H3
InChIKeyOJPLWCDOQLRZHD-UHFFFAOYSA-N
MW158.19 g/mol
LogP3.31
Rot. Bonds2

About 2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene

2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene (PubChem CID 178056899) has the molecular formula C9H12F2 and a molecular weight of 158.19 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene
PubChem CID178056899
Molecular FormulaC9H12F2
Molecular Weight158.19 g/mol
Exact Mass158.09
IUPAC Name2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene
SMILESCCC1=C(C(F)F)C=CCC1
InChIInChI=1S/C9H12F2/c1-2-7-5-3-4-6-8(7)9(10)11/h4,6,9H,2-3,5H2,1H3
InChIKeyOJPLWCDOQLRZHD-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-ethyl-2-fluorocyclohexa-1,3-diene;vanadium
CID 178170510
2-ethylcyclohexa-1,5-dien-1-amine
CID 143824141
2-chloro-1-ethylcyclohexa-1,3-diene
CID 66608212
2-ethyl-1-fluorocyclohexa-1,3-diene
CID 19009785
2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 143473757
1-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 130368204
4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol
CID 167246313
(2-ethylcyclohexa-1,5-dien-1-yl)sulfonylbenzene
CID 68911382
1-(difluoromethyl)-2-iodocyclohexa-1,3-diene
CID 174897602
1,2-di(propan-2-yl)cyclohexa-1,3-diene
CID 22218399
N-ethyl-2-fluorocyclohexa-1,3-diene-1-carboxamide
CID 121322277
6-ethyl-7-propan-2-yl-1,2-dihydronaphthalene
CID 144871822

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene?
The IUPAC name of 2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene (CID 178056899) is 2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene?
The canonical SMILES for 2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene is CCC1=C(C(F)F)C=CCC1.
What is the InChIKey of 2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene?
The InChIKey is OJPLWCDOQLRZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2/c1-2-7-5-3-4-6-8(7)9(10)11/h4,6,9H,2-3,5H2,1H3.
What are the key properties of 2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene?
2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene has a molecular weight of 158.19 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene is sourced from PubChem (CID 178056899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).