5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene

C12H19FO — CID 138484399

IUPAC5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene
SMILESCCC(C)COCC1=CCC(F)C=C1
InChIInChI=1S/C12H19FO/c1-3-10(2)8-14-9-11-4-6-12(13)7-5-11/h4-6,10,12H,3,7-9H2,1-2H3
InChIKeyFSCWEUZVKHADHF-UHFFFAOYSA-N
MW198.28 g/mol
LogP3.27
Rot. Bonds5

About 5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene

5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene (PubChem CID 138484399) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene
PubChem CID138484399
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene
SMILESCCC(C)COCC1=CCC(F)C=C1
InChIInChI=1S/C12H19FO/c1-3-10(2)8-14-9-11-4-6-12(13)7-5-11/h4-6,10,12H,3,7-9H2,1-2H3
InChIKeyFSCWEUZVKHADHF-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 101190186
3-Trifluoromethyl-1-butoxystyrene
CID 18469473
2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene
CID 23150767
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-Propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70831056
2-(2-Fluoroethoxy)-5-methylcyclohexa-1,3-diene
CID 88574758
(2E,4Z)-3-[(2R)-2-fluoro-2-methylbutoxy]-6,7-dimethylocta-2,4-diene
CID 88998018
5-Ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene
CID 89153602
5-ethenyl-6-[(Z)-3-fluoro-2-methylprop-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247343
2-(fluoromethyl)-5-prop-1-enyl-3,6-dihydro-2H-pyran
CID 89306006
(2Z,4E,6E)-5-(1-fluoro-2-methylpropoxy)-9-methyldeca-2,4,6-triene
CID 89312914

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene (CID 138484399) is 5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene is CCC(C)COCC1=CCC(F)C=C1.
What is the InChIKey of 5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene?
The InChIKey is FSCWEUZVKHADHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-3-10(2)8-14-9-11-4-6-12(13)7-5-11/h4-6,10,12H,3,7-9H2,1-2H3.
What are the key properties of 5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene?
5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene has a molecular weight of 198.28 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methylbutoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 138484399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).