(1S)-1-chloro-3-ethyl-2-fluorocyclohexane

C8H14ClF — CID 126639152

IUPAC(1S)-1-chloro-3-ethyl-2-fluorocyclohexane
SMILESCCC1CCC[C@H](Cl)C1F
InChIInChI=1S/C8H14ClF/c1-2-6-4-3-5-7(9)8(6)10/h6-8H,2-5H2,1H3/t6?,7-,8?/m0/s1
InChIKeyWMKGEJMLIGOVRF-WTIBDHCWSA-N
MW164.65 g/mol
LogP3.14
Rot. Bonds1

About (1S)-1-chloro-3-ethyl-2-fluorocyclohexane

(1S)-1-chloro-3-ethyl-2-fluorocyclohexane (PubChem CID 126639152) has the molecular formula C8H14ClF and a molecular weight of 164.65 g/mol. Its IUPAC name is (1S)-1-chloro-3-ethyl-2-fluorocyclohexane.

Molecular Properties

Compound Name(1S)-1-chloro-3-ethyl-2-fluorocyclohexane
PubChem CID126639152
Molecular FormulaC8H14ClF
Molecular Weight164.65 g/mol
Exact Mass164.08
IUPAC Name(1S)-1-chloro-3-ethyl-2-fluorocyclohexane
SMILESCCC1CCC[C@H](Cl)C1F
InChIInChI=1S/C8H14ClF/c1-2-6-4-3-5-7(9)8(6)10/h6-8H,2-5H2,1H3/t6?,7-,8?/m0/s1
InChIKeyWMKGEJMLIGOVRF-WTIBDHCWSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.65
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-chloro-3-ethyl-2-fluorocyclohexane?
The IUPAC name of (1S)-1-chloro-3-ethyl-2-fluorocyclohexane (CID 126639152) is (1S)-1-chloro-3-ethyl-2-fluorocyclohexane.
What is the SMILES notation for (1S)-1-chloro-3-ethyl-2-fluorocyclohexane?
The canonical SMILES for (1S)-1-chloro-3-ethyl-2-fluorocyclohexane is CCC1CCC[C@H](Cl)C1F.
What is the InChIKey of (1S)-1-chloro-3-ethyl-2-fluorocyclohexane?
The InChIKey is WMKGEJMLIGOVRF-WTIBDHCWSA-N. The full InChI is InChI=1S/C8H14ClF/c1-2-6-4-3-5-7(9)8(6)10/h6-8H,2-5H2,1H3/t6?,7-,8?/m0/s1.
What are the key properties of (1S)-1-chloro-3-ethyl-2-fluorocyclohexane?
(1S)-1-chloro-3-ethyl-2-fluorocyclohexane has a molecular weight of 164.65 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-chloro-3-ethyl-2-fluorocyclohexane is sourced from PubChem (CID 126639152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).