2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane

C16H22F2O — CID 142541003

IUPAC2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane
SMILESCC.COC1=C(F)C(F)=C(C2=CC=C(C)CC2)CC1
InChIInChI=1S/C14H16F2O.C2H6/c1-9-3-5-10(6-4-9)11-7-8-12(17-2)14(16)13(11)15;1-2/h3,5H,4,6-8H2,1-2H3;1-2H3
InChIKeyXHEWHGPBNSAVEA-UHFFFAOYSA-N
MW268.35 g/mol
LogP5.52
Rot. Bonds2

About 2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane

2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane (PubChem CID 142541003) has the molecular formula C16H22F2O and a molecular weight of 268.35 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane.

Molecular Properties

Compound Name2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane
PubChem CID142541003
Molecular FormulaC16H22F2O
Molecular Weight268.35 g/mol
Exact Mass268.16
IUPAC Name2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane
SMILESCC.COC1=C(F)C(F)=C(C2=CC=C(C)CC2)CC1
InChIInChI=1S/C14H16F2O.C2H6/c1-9-3-5-10(6-4-9)11-7-8-12(17-2)14(16)13(11)15;1-2/h3,5H,4,6-8H2,1-2H3;1-2H3
InChIKeyXHEWHGPBNSAVEA-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.35
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane 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

ethane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene
CID 153354240
[4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
CID 137428591
CID 143958487
CID 143958487
1,4-dimethylcyclohexa-1,3-diene;1,4-xylene
CID 142004310
ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene
CID 143283081
1-chloro-4-methylcyclohexa-1,3-diene;ethane
CID 143258352
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
1-ethyl-4-(4-methylcyclohexa-1,3-dien-1-yl)benzene
CID 123766505
1-methyl-4-[3,3,4,4-tetrafluoro-5-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,5-dien-2-yl]cyclohexa-1,3-diene
CID 144809527
ethane;methanamine;4-methylcyclohexa-1,3-dien-1-amine
CID 143366498
1-cyclohexa-1,3-dien-1-yl-4-methylcyclohexa-1,3-diene;propane
CID 156750988
2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 143652274

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane?
The IUPAC name of 2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane (CID 142541003) is 2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane.
What is the SMILES notation for 2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane?
The canonical SMILES for 2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane is CC.COC1=C(F)C(F)=C(C2=CC=C(C)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane?
The InChIKey is XHEWHGPBNSAVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O.C2H6/c1-9-3-5-10(6-4-9)11-7-8-12(17-2)14(16)13(11)15;1-2/h3,5H,4,6-8H2,1-2H3;1-2H3.
What are the key properties of 2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane?
2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane has a molecular weight of 268.35 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methoxy-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene;ethane is sourced from PubChem (CID 142541003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).