[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate

C14H16F2O3 — CID 168761875

IUPAC[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate
SMILESCO[C@H]1C[C@H](OC(=O)c2ccccc2)CCC1(F)F
InChIInChI=1S/C14H16F2O3/c1-18-12-9-11(7-8-14(12,15)16)19-13(17)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyOSLBXZSDDGABPQ-NEPJUHHUSA-N
MW270.27 g/mol
LogP3.05
Rot. Bonds3

About [(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate

[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate (PubChem CID 168761875) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is [(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate
PubChem CID168761875
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Name[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate
SMILESCO[C@H]1C[C@H](OC(=O)c2ccccc2)CCC1(F)F
InChIInChI=1S/C14H16F2O3/c1-18-12-9-11(7-8-14(12,15)16)19-13(17)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyOSLBXZSDDGABPQ-NEPJUHHUSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxycyclohexyl) benzoate
CID 101493670
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate
CID 59834848
(4,4-difluorooxolan-3-yl) benzoate
CID 152635930
[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate
CID 11312202
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate
CID 176887706
[(1R,3R)-3-tert-butylcyclohexyl] benzoate
CID 90714659
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate
CID 171823893
[(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate
CID 139249581

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate?
The IUPAC name of [(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate (CID 168761875) is [(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate.
What is the SMILES notation for [(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate?
The canonical SMILES for [(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate is CO[C@H]1C[C@H](OC(=O)c2ccccc2)CCC1(F)F.
What is the InChIKey of [(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate?
The InChIKey is OSLBXZSDDGABPQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-18-12-9-11(7-8-14(12,15)16)19-13(17)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of [(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate?
[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate has a molecular weight of 270.27 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate is sourced from PubChem (CID 168761875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).