(2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane

C12H20ClFO — CID 101403611

IUPAC(2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane
SMILESCC1(F)CO[C@H](C2CCCCC2)C[C@@H]1Cl
InChIInChI=1S/C12H20ClFO/c1-12(14)8-15-10(7-11(12)13)9-5-3-2-4-6-9/h9-11H,2-8H2,1H3/t10-,11-,12?/m0/s1
InChIKeyIRVBZHXPYWIFSO-NDQFZYFBSA-N
MW234.74 g/mol
LogP3.69
Rot. Bonds1

About (2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane

(2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane (PubChem CID 101403611) has the molecular formula C12H20ClFO and a molecular weight of 234.74 g/mol. Its IUPAC name is (2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane.

Molecular Properties

Compound Name(2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane
PubChem CID101403611
Molecular FormulaC12H20ClFO
Molecular Weight234.74 g/mol
Exact Mass234.12
IUPAC Name(2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane
SMILESCC1(F)CO[C@H](C2CCCCC2)C[C@@H]1Cl
InChIInChI=1S/C12H20ClFO/c1-12(14)8-15-10(7-11(12)13)9-5-3-2-4-6-9/h9-11H,2-8H2,1H3/t10-,11-,12?/m0/s1
InChIKeyIRVBZHXPYWIFSO-NDQFZYFBSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.74
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R,6S)-4-chloro-2-cyclohexyl-6-(2-methylpropyl)oxane
CID 15605027
(2S,4S)-4-chloro-2-(2-methylpropyl)oxane
CID 44411545
(2R,4S,6S)-4-chloro-2-methyl-6-(2-methylpropyl)oxane
CID 44411648
(2R,6S)-4-chloro-2,6-bis(2-methylpropyl)oxane
CID 44411649
Pyran, 4-chloro-3-heptyltetrahydro-
CID 141641
4-Chloro-3-cyclohexyltetrahydropyran
CID 543344
1-[4-(Chloromethyl)cyclohexyl]-4-ethoxy-2,3-difluorocyclohexane
CID 68361603
2-Chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane
CID 89017316
3-Chloro-2-fluoro-1-methoxy-4-(4-methylheptyl)cyclohexane
CID 122432954
(4R)-3-chloro-2-fluoro-1-methoxy-4-(3-methylpentyl)cyclohexane
CID 132149382
(4R)-2-chloro-3-fluoro-1-methoxy-4-(3-methylpentyl)cyclohexane
CID 132149383
1-(3-Chloropropoxy)-4-[(4-fluorocyclohexyl)methyl]cyclohexane
CID 140449966

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane?
The IUPAC name of (2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane (CID 101403611) is (2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane.
What is the SMILES notation for (2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane?
The canonical SMILES for (2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane is CC1(F)CO[C@H](C2CCCCC2)C[C@@H]1Cl.
What is the InChIKey of (2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane?
The InChIKey is IRVBZHXPYWIFSO-NDQFZYFBSA-N. The full InChI is InChI=1S/C12H20ClFO/c1-12(14)8-15-10(7-11(12)13)9-5-3-2-4-6-9/h9-11H,2-8H2,1H3/t10-,11-,12?/m0/s1.
What are the key properties of (2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane?
(2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane has a molecular weight of 234.74 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-chloro-2-cyclohexyl-5-fluoro-5-methyloxane is sourced from PubChem (CID 101403611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).