(1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane

C10H11ClF8O — CID 124865085

IUPAC(1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane
SMILESCCO[C@@H]1C[C@](F)(C(F)(F)F)[C@](F)(C(F)(F)F)C[C@H]1Cl
InChIInChI=1S/C10H11ClF8O/c1-2-20-6-4-8(13,10(17,18)19)7(12,3-5(6)11)9(14,15)16/h5-6H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1
InChIKeySLTXLYZUZLOALQ-OOJXKGFFSA-N
MW334.63 g/mol
LogP4.33
Rot. Bonds2

About (1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane

(1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane (PubChem CID 124865085) has the molecular formula C10H11ClF8O and a molecular weight of 334.63 g/mol. Its IUPAC name is (1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name(1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane
PubChem CID124865085
Molecular FormulaC10H11ClF8O
Molecular Weight334.63 g/mol
Exact Mass334.04
IUPAC Name(1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane
SMILESCCO[C@@H]1C[C@](F)(C(F)(F)F)[C@](F)(C(F)(F)F)C[C@H]1Cl
InChIInChI=1S/C10H11ClF8O/c1-2-20-6-4-8(13,10(17,18)19)7(12,3-5(6)11)9(14,15)16/h5-6H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1
InChIKeySLTXLYZUZLOALQ-OOJXKGFFSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.63
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane with MolForge

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Related Compounds

[(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate
CID 124864986
[(1R,2S,4R,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate
CID 100823394
(1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
CID 7106910
(3S)-3-ethoxy-1,1,2,2-tetrafluorocyclobutane
CID 174329394
(3R,3aR,6R,6aS)-3,6-diethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 163360489
trans-(1R,2R)-1,2-diethoxycyclohexane
CID 13170081
1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene
CID 104675732
(3R)-3-ethoxy-2,2-bis(trifluoromethyl)cyclobutan-1-one
CID 102305750
ethyl 2-(3-ethoxy-1-hydroxycyclobutyl)-2,2-difluoroacetate
CID 106824086
1-(1,1-difluoropropyl)-1,2-difluorocyclopropane
CID 118374927
(1R,2S,3S)-1-chloro-2-ethoxy-1-fluoro-3-methylcyclopropane
CID 97289325
(1S,2R,4S,5S)-1,2,3,4,5-pentaethoxycyclohexane
CID 118346921

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane?
The IUPAC name of (1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane (CID 124865085) is (1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane.
What is the SMILES notation for (1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane?
The canonical SMILES for (1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane is CCO[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,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane?
The InChIKey is SLTXLYZUZLOALQ-OOJXKGFFSA-N. The full InChI is InChI=1S/C10H11ClF8O/c1-2-20-6-4-8(13,10(17,18)19)7(12,3-5(6)11)9(14,15)16/h5-6H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1.
What are the key properties of (1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane?
(1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane has a molecular weight of 334.63 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane is sourced from PubChem (CID 124865085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).