4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde

C8H8F2O2 — CID 118065989

IUPAC4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(OC(F)F)CC1
InChIInChI=1S/C8H8F2O2/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1,3,5,8H,2,4H2
InChIKeyKSTPNCBKZQOVMN-UHFFFAOYSA-N
MW174.15 g/mol
LogP2.03
Rot. Bonds3

About 4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde

4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 118065989) has the molecular formula C8H8F2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is 4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID118065989
Molecular FormulaC8H8F2O2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(OC(F)F)CC1
InChIInChI=1S/C8H8F2O2/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1,3,5,8H,2,4H2
InChIKeyKSTPNCBKZQOVMN-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[5-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde
CID 123562733
4-(Trifluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
CID 129089936
1-[4-(Trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone
CID 154553222
(5E)-2-but-3-enyl-6-(trifluoromethoxy)hepta-2,5-dienal
CID 166967658
6-(1,1-Difluoroethyl)-4-methoxycyclohepta-1,3,6-triene-1-carbaldehyde
CID 144039960
5-Fluoro-4-methoxy-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 145705797
3-Fluoro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene-1-carbaldehyde
CID 162570031
4-Methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 54263815
4-(6-Methylhepta-3,5-dien-3-yloxy)cyclohexa-1,3-diene-1-carbaldehyde
CID 91035633
4-Methoxy-3-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 121432717
4-Methoxy-5-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 145568723
4-Methoxy-6-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 163514470

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde (CID 118065989) is 4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=C(OC(F)F)CC1.
What is the InChIKey of 4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is KSTPNCBKZQOVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1,3,5,8H,2,4H2.
What are the key properties of 4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 174.15 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 118065989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).