2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene

C12H18F2O — CID 129313751

IUPAC2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C=CC([C@H](CCF)OCF)=CC1C
InChIInChI=1S/C12H18F2O/c1-9-3-4-11(7-10(9)2)12(5-6-13)15-8-14/h3-4,7,9-10,12H,5-6,8H2,1-2H3/t9?,10?,12-/m0/s1
InChIKeyPIVBVOLHDDLWHI-CBINBANVSA-N
MW216.27 g/mol
LogP3.43
Rot. Bonds5

About 2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene

2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 129313751) has the molecular formula C12H18F2O and a molecular weight of 216.27 g/mol. Its IUPAC name is 2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene
PubChem CID129313751
Molecular FormulaC12H18F2O
Molecular Weight216.27 g/mol
Exact Mass216.13
IUPAC Name2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C=CC([C@H](CCF)OCF)=CC1C
InChIInChI=1S/C12H18F2O/c1-9-3-4-11(7-10(9)2)12(5-6-13)15-8-14/h3-4,7,9-10,12H,5-6,8H2,1-2H3/t9?,10?,12-/m0/s1
InChIKeyPIVBVOLHDDLWHI-CBINBANVSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(1S)-1-butoxyethyl]-5-propan-2-ylcyclohexa-1,3-diene
CID 163676731
5-Methyl-2-(2,2,2-trifluoro-1-methoxyethyl)cyclohexa-1,3-diene
CID 68215925
5-Butoxy-6-fluoro-2-methylcyclohexa-1,3-diene
CID 68274748
2-Fluoro-6-methoxy-1-methylcyclohexa-1,3-diene
CID 68381504
5-Fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70299536
2-Propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70831056
2,5,6-Trimethyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 71018064
6-Fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88986443
2-Methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88986472
5-Ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene
CID 89153602
5-Methyl-6-(trifluoromethoxy)cyclohexa-1,3-diene
CID 89210920
3-[(1R)-1-methoxyethyl]-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 89293971

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene (CID 129313751) is 2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene is CC1C=CC([C@H](CCF)OCF)=CC1C.
What is the InChIKey of 2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is PIVBVOLHDDLWHI-CBINBANVSA-N. The full InChI is InChI=1S/C12H18F2O/c1-9-3-4-11(7-10(9)2)12(5-6-13)15-8-14/h3-4,7,9-10,12H,5-6,8H2,1-2H3/t9?,10?,12-/m0/s1.
What are the key properties of 2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene?
2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 216.27 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-fluoro-1-(fluoromethoxy)propyl]-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 129313751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).