1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene

C9H12F2O — CID 142123447

IUPAC1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene
SMILESCCC1=CC=C(OC(F)F)CC1
InChIInChI=1S/C9H12F2O/c1-2-7-3-5-8(6-4-7)12-9(10)11/h3,5,9H,2,4,6H2,1H3
InChIKeyAGBYZQDFIOQLJA-UHFFFAOYSA-N
MW174.19 g/mol
LogP3.24
Rot. Bonds3

About 1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene

1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene (PubChem CID 142123447) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene
PubChem CID142123447
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene
SMILESCCC1=CC=C(OC(F)F)CC1
InChIInChI=1S/C9H12F2O/c1-2-7-3-5-8(6-4-7)12-9(10)11/h3,5,9H,2,4,6H2,1H3
InChIKeyAGBYZQDFIOQLJA-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-Cyclohexadiene, 1-methoxy-4-methyl-
CID 10986221
4-Methoxy-1,2-dimethylcyclohexa-1,3-diene
CID 13087975
1-Methoxy-3-methylenecyclohexene
CID 137710
1-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18671954
2-Chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 23137236
1-Methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 23137248
1-Methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 53942068
1-Methoxy-4-(trifluoromethyl)cyclohexene
CID 60006520
2,6-Difluoro-1-methoxy-5-methyl-4-propan-2-ylcyclohexa-1,3-diene
CID 71073041
(7R)-6-ethyl-7-fluoro-3,4,7,8-tetrahydro-2H-chromene
CID 89189819
1-Methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 89192273
1-Ethoxy-4,4-difluorocyclohexene
CID 90862971

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene?
The IUPAC name of 1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene (CID 142123447) is 1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene.
What is the SMILES notation for 1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene?
The canonical SMILES for 1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene is CCC1=CC=C(OC(F)F)CC1.
What is the InChIKey of 1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene?
The InChIKey is AGBYZQDFIOQLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O/c1-2-7-3-5-8(6-4-7)12-9(10)11/h3,5,9H,2,4,6H2,1H3.
What are the key properties of 1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene?
1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene has a molecular weight of 174.19 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-ethylcyclohexa-1,3-diene is sourced from PubChem (CID 142123447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).