[(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate

C10H9ClF8O2 — CID 124864986

IUPAC[(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@](F)(C(F)(F)F)[C@](F)(C(F)(F)F)C[C@H]1Cl
InChIInChI=1S/C10H9ClF8O2/c1-4(20)21-6-3-8(13,10(17,18)19)7(12,2-5(6)11)9(14,15)16/h5-6H,2-3H2,1H3/t5-,6-,7+,8-/m1/s1
InChIKeyNSDMPHHLQXQISE-OOJXKGFFSA-N
MW348.62 g/mol
LogP3.86
Rot. Bonds1

About [(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate

[(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate (PubChem CID 124864986) has the molecular formula C10H9ClF8O2 and a molecular weight of 348.62 g/mol. Its IUPAC name is [(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate
PubChem CID124864986
Molecular FormulaC10H9ClF8O2
Molecular Weight348.62 g/mol
Exact Mass348.02
IUPAC Name[(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@](F)(C(F)(F)F)[C@](F)(C(F)(F)F)C[C@H]1Cl
InChIInChI=1S/C10H9ClF8O2/c1-4(20)21-6-3-8(13,10(17,18)19)7(12,2-5(6)11)9(14,15)16/h5-6H,2-3H2,1H3/t5-,6-,7+,8-/m1/s1
InChIKeyNSDMPHHLQXQISE-OOJXKGFFSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,4R,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate
CID 100823394
(1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane
CID 124865085
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate
CID 6994876
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
CID 101132735
(2-amino-4,4-dimethylcyclopentyl) acetate
CID 174313858
[(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate
CID 134988474
[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 101489532
[(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate
CID 11891287

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate?
The IUPAC name of [(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate (CID 124864986) is [(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate?
The canonical SMILES for [(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate is CC(=O)O[C@@H]1C[C@](F)(C(F)(F)F)[C@](F)(C(F)(F)F)C[C@H]1Cl.
What is the InChIKey of [(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate?
The InChIKey is NSDMPHHLQXQISE-OOJXKGFFSA-N. The full InChI is InChI=1S/C10H9ClF8O2/c1-4(20)21-6-3-8(13,10(17,18)19)7(12,2-5(6)11)9(14,15)16/h5-6H,2-3H2,1H3/t5-,6-,7+,8-/m1/s1.
What are the key properties of [(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate?
[(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate has a molecular weight of 348.62 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate is sourced from PubChem (CID 124864986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).