[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate

C13H15FO3 — CID 59834848

IUPAC[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate
SMILESO=C(O[C@@H]1CC[C@H](O)[C@@H](F)C1)c1ccccc1
InChIInChI=1S/C13H15FO3/c14-11-8-10(6-7-12(11)15)17-13(16)9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12+/m1/s1
InChIKeyPWYKFRVJSKRSBX-WOPDTQHZSA-N
MW238.26 g/mol
LogP2.09
Rot. Bonds2

About [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate

[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate (PubChem CID 59834848) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate
PubChem CID59834848
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate
SMILESO=C(O[C@@H]1CC[C@H](O)[C@@H](F)C1)c1ccccc1
InChIInChI=1S/C13H15FO3/c14-11-8-10(6-7-12(11)15)17-13(16)9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12+/m1/s1
InChIKeyPWYKFRVJSKRSBX-WOPDTQHZSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
(4-methoxycyclohexyl) benzoate
CID 101493670
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate
CID 70530172
[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate
CID 168761875
[(1R,3R)-3-tert-butylcyclohexyl] benzoate
CID 90714659
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
cyclopropyl 4-fluorobenzoate
CID 126986458
[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate
CID 11312202
2-[(1S,2S,4S)-4-benzoyloxy-2-hydroxycyclopentyl]acetic acid
CID 22795466

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate?
The IUPAC name of [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate (CID 59834848) is [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate.
What is the SMILES notation for [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate?
The canonical SMILES for [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate is O=C(O[C@@H]1CC[C@H](O)[C@@H](F)C1)c1ccccc1.
What is the InChIKey of [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate?
The InChIKey is PWYKFRVJSKRSBX-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H15FO3/c14-11-8-10(6-7-12(11)15)17-13(16)9-4-2-1-3-5-9/h1-5,10-12,15H,6-8H2/t10-,11+,12+/m1/s1.
What are the key properties of [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate?
[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate has a molecular weight of 238.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate is sourced from PubChem (CID 59834848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).