1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene

C9H12F2O — CID 163438842

IUPAC1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene
SMILESCO[C@@H](C)C1=C(F)CCC=C1F
InChIInChI=1S/C9H12F2O/c1-6(12-2)9-7(10)4-3-5-8(9)11/h4,6H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyAWURKONTOMPNNQ-LURJTMIESA-N
MW174.19 g/mol
LogP2.89
Rot. Bonds2

About 1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene

1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene (PubChem CID 163438842) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is 1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene
PubChem CID163438842
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene
SMILESCO[C@@H](C)C1=C(F)CCC=C1F
InChIInChI=1S/C9H12F2O/c1-6(12-2)9-7(10)4-3-5-8(9)11/h4,6H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyAWURKONTOMPNNQ-LURJTMIESA-N
XLogP2.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene?
The IUPAC name of 1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene (CID 163438842) is 1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene?
The canonical SMILES for 1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene is CO[C@@H](C)C1=C(F)CCC=C1F.
What is the InChIKey of 1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene?
The InChIKey is AWURKONTOMPNNQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H12F2O/c1-6(12-2)9-7(10)4-3-5-8(9)11/h4,6H,3,5H2,1-2H3/t6-/m0/s1.
What are the key properties of 1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene?
1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene has a molecular weight of 174.19 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[(1S)-1-methoxyethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 163438842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).