(4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane

C13H25FO2 — CID 166780857

IUPAC(4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCC[C@H](CF)[C@@H](C)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H25FO2/c1-5-6-11(8-14)10(2)7-12-9-15-13(3,4)16-12/h10-12H,5-9H2,1-4H3/t10-,11+,12+/m0/s1
InChIKeyAGORVMABAMBZHY-QJPTWQEYSA-N
MW232.34 g/mol
LogP3.55
Rot. Bonds6

About (4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 166780857) has the molecular formula C13H25FO2 and a molecular weight of 232.34 g/mol. Its IUPAC name is (4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID166780857
Molecular FormulaC13H25FO2
Molecular Weight232.34 g/mol
Exact Mass232.18
IUPAC Name(4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCC[C@H](CF)[C@@H](C)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H25FO2/c1-5-6-11(8-14)10(2)7-12-9-15-13(3,4)16-12/h10-12H,5-9H2,1-4H3/t10-,11+,12+/m0/s1
InChIKeyAGORVMABAMBZHY-QJPTWQEYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

(8S)-7-fluoro-8-propyl-1,4-dioxaspiro[4.5]decane
CID 54046014
7,9-Difluoro-8-propyl-1,4-dioxaspiro[4.5]decane
CID 54213035
(4S)-4-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-2,2-dimethyl-1,3-dioxolane
CID 59958788
(4S)-4-[(1R,3R)-3-ethyl-2,2-difluorocyclopropyl]-2,2-dimethyl-1,3-dioxolane
CID 59958789
(4S)-4-[(1S,3S)-3-ethyl-2,2-difluorocyclopropyl]-2,2-dimethyl-1,3-dioxolane
CID 59958791
(4S)-4-[(1R,3S)-3-ethyl-2,2-difluorocyclopropyl]-2,2-dimethyl-1,3-dioxolane
CID 59958795
(4S)-4-[(2R)-3-fluoro-3-methylbutan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 89090354
2-Butyl-2-(4-fluorocyclohexyl)-1,3-dioxolane
CID 90091458
(7R)-8-[(3R)-3-fluorobutyl]-7-methyl-1,4-dioxaspiro[4.4]nonane
CID 117908064
2-[(1S)-2-fluorocyclohexyl]-2-methyl-1,3-dioxolane
CID 122448197
8-(4-Ethoxy-2,3-difluorocyclohexyl)-1,4-dioxaspiro[4.5]decane
CID 140443519
2-(4-Fluorocyclohexyl)-2-(4-methylpentyl)-1,3-dioxolane
CID 140568453

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane (CID 166780857) is (4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane is CCC[C@H](CF)[C@@H](C)C[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is AGORVMABAMBZHY-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H25FO2/c1-5-6-11(8-14)10(2)7-12-9-15-13(3,4)16-12/h10-12H,5-9H2,1-4H3/t10-,11+,12+/m0/s1.
What are the key properties of (4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 232.34 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S,3S)-3-(fluoromethyl)-2-methylhexyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 166780857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).