2-(2-chloro-4-fluorocyclohexyl)acetate

C8H11ClFO2- — CID 44557975

IUPAC2-(2-chloro-4-fluorocyclohexyl)acetate
SMILESO=C([O-])CC1CCC(F)CC1Cl
InChIInChI=1S/C8H12ClFO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h5-7H,1-4H2,(H,11,12)/p-1
InChIKeyYTWCLKBNQIDAJE-UHFFFAOYSA-M
MW193.62 g/mol
LogP0.87
Rot. Bonds2

About 2-(2-chloro-4-fluorocyclohexyl)acetate

2-(2-chloro-4-fluorocyclohexyl)acetate (PubChem CID 44557975) has the molecular formula C8H11ClFO2- and a molecular weight of 193.62 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorocyclohexyl)acetate.

Molecular Properties

Compound Name2-(2-chloro-4-fluorocyclohexyl)acetate
PubChem CID44557975
Molecular FormulaC8H11ClFO2-
Molecular Weight193.62 g/mol
Exact Mass193.04
IUPAC Name2-(2-chloro-4-fluorocyclohexyl)acetate
SMILESO=C([O-])CC1CCC(F)CC1Cl
InChIInChI=1S/C8H12ClFO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h5-7H,1-4H2,(H,11,12)/p-1
InChIKeyYTWCLKBNQIDAJE-UHFFFAOYSA-M
XLogP0.87
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.62
LogP ≤ 50.87
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

2-[(1S,3R)-3-fluorocyclopentyl]acetic acid
CID 105428900
2-[(1R,3R)-3-fluorocyclopentyl]acetic acid
CID 135389382
cobalt(2+);bis(2-cyclopropylacetate)
CID 90200076
carbonyl dichloride;fluorocyclobutane
CID 158358387
(2S,3S)-3-(carboxylatomethyl)azetidin-1-ium-2-carboxylate
CID 7157246
tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate
CID 170214563
[(1S,2S)-2,4-difluorocyclohexyl]methanamine
CID 122578445
2-chloro-4-fluorocyclopentan-1-ol
CID 174283039
potassium 2-(1,2-dimethylpiperidin-4-yl)acetate
CID 161456905
2-[(1R,2S)-2-fluorocyclopropyl]acetic acid
CID 162187891
2-[10-(carboxylatomethyl)-9-tricyclo[4.2.1.12,5]deca-3,7-dienyl]acetate
CID 22214674
2-[(1R,2S)-2-(carboxymethyl)cyclobutyl]acetic acid
CID 11401026

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorocyclohexyl)acetate?
The IUPAC name of 2-(2-chloro-4-fluorocyclohexyl)acetate (CID 44557975) is 2-(2-chloro-4-fluorocyclohexyl)acetate.
What is the SMILES notation for 2-(2-chloro-4-fluorocyclohexyl)acetate?
The canonical SMILES for 2-(2-chloro-4-fluorocyclohexyl)acetate is O=C([O-])CC1CCC(F)CC1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorocyclohexyl)acetate?
The InChIKey is YTWCLKBNQIDAJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12ClFO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h5-7H,1-4H2,(H,11,12)/p-1.
What are the key properties of 2-(2-chloro-4-fluorocyclohexyl)acetate?
2-(2-chloro-4-fluorocyclohexyl)acetate has a molecular weight of 193.62 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorocyclohexyl)acetate is sourced from PubChem (CID 44557975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).