1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

C9H10F2O4 — CID 175349718

IUPAC1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(OCF)C=CC(OCF)=CC1
InChIInChI=1S/C9H10F2O4/c10-5-14-7-1-3-9(4-2-7,8(12)13)15-6-11/h1-3H,4-6H2,(H,12,13)
InChIKeyVXLVURMCEVOADV-UHFFFAOYSA-N
MW220.17 g/mol
LogP1.54
Rot. Bonds5

About 1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175349718) has the molecular formula C9H10F2O4 and a molecular weight of 220.17 g/mol. Its IUPAC name is 1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175349718
Molecular FormulaC9H10F2O4
Molecular Weight220.17 g/mol
Exact Mass220.05
IUPAC Name1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(OCF)C=CC(OCF)=CC1
InChIInChI=1S/C9H10F2O4/c10-5-14-7-1-3-9(4-2-7,8(12)13)15-6-11/h1-3H,4-6H2,(H,12,13)
InChIKeyVXLVURMCEVOADV-UHFFFAOYSA-N
XLogP1.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-amino-4-ethoxycyclohexa-2,4-dien-1-yl)ethanone
CID 23615895
phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate
CID 142638277
1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 130655617
N-(1-methyl-4-phenacyloxycyclohexa-2,4-dien-1-yl)acetamide
CID 86737702
[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 68717683
1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 175187792
prop-2-enyl 4-(4-phenylphenyl)-1-prop-2-enoxycyclohexa-2,4-diene-1-carboxylate
CID 70364364
(4-ethyl-4-formylcyclohexa-1,5-dien-1-yl) acetate
CID 143004677
1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70447229
1-chloro-4-[3-(dibutylamino)propoxy]cyclohexa-2,4-diene-1-carbonyl chloride
CID 87948387
1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile
CID 174524003
2-cyclopenta-1,4-dien-1-yloxyacetic acid
CID 137195901

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 175349718) is 1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(OCF)C=CC(OCF)=CC1.
What is the InChIKey of 1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is VXLVURMCEVOADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O4/c10-5-14-7-1-3-9(4-2-7,8(12)13)15-6-11/h1-3H,4-6H2,(H,12,13).
What are the key properties of 1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 220.17 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(fluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175349718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).