(2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane

C11H18ClFO — CID 11845691

IUPAC(2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane
SMILESF[C@@H]1CO[C@H](C2CCCCC2)C[C@@H]1Cl
InChIInChI=1S/C11H18ClFO/c12-9-6-11(14-7-10(9)13)8-4-2-1-3-5-8/h8-11H,1-7H2/t9-,10+,11-/m0/s1
InChIKeyGEPFVFPNLDQGAE-AXFHLTTASA-N
MW220.71 g/mol
LogP3.30
Rot. Bonds1

About (2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane

(2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane (PubChem CID 11845691) has the molecular formula C11H18ClFO and a molecular weight of 220.71 g/mol. Its IUPAC name is (2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane.

Molecular Properties

Compound Name(2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane
PubChem CID11845691
Molecular FormulaC11H18ClFO
Molecular Weight220.71 g/mol
Exact Mass220.10
IUPAC Name(2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane
SMILESF[C@@H]1CO[C@H](C2CCCCC2)C[C@@H]1Cl
InChIInChI=1S/C11H18ClFO/c12-9-6-11(14-7-10(9)13)8-4-2-1-3-5-8/h8-11H,1-7H2/t9-,10+,11-/m0/s1
InChIKeyGEPFVFPNLDQGAE-AXFHLTTASA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.71
LogP ≤ 53.30
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
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
1-(3-Chloropropoxy)-4-[(4-fluorocyclohexyl)methyl]cyclohexane
CID 140449966
4-Chloro-3-n-hexyltetrahydropyran
CID 534582
4-Chloro-9-(trifluoromethyl)-1-oxaspiro[5.5]undecane
CID 64757156
4-Chloro-10-(trifluoromethyl)-1-oxaspiro[5.5]undecane
CID 64758666

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane?
The IUPAC name of (2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane (CID 11845691) is (2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane.
What is the SMILES notation for (2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane?
The canonical SMILES for (2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane is F[C@@H]1CO[C@H](C2CCCCC2)C[C@@H]1Cl.
What is the InChIKey of (2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane?
The InChIKey is GEPFVFPNLDQGAE-AXFHLTTASA-N. The full InChI is InChI=1S/C11H18ClFO/c12-9-6-11(14-7-10(9)13)8-4-2-1-3-5-8/h8-11H,1-7H2/t9-,10+,11-/m0/s1.
What are the key properties of (2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane?
(2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane has a molecular weight of 220.71 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-chloro-2-cyclohexyl-5-fluorooxane is sourced from PubChem (CID 11845691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).