[(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate

C9H14ClFO2 — CID 102243983

IUPAC[(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate
SMILESO=C(CCl)O[C@H]1CCCCC[C@@H]1F
InChIInChI=1S/C9H14ClFO2/c10-6-9(12)13-8-5-3-1-2-4-7(8)11/h7-8H,1-6H2/t7-,8-/m0/s1
InChIKeyCOBMFTUQJDHIFP-YUMQZZPRSA-N
MW208.66 g/mol
LogP2.44
Rot. Bonds2

About [(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate

[(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate (PubChem CID 102243983) has the molecular formula C9H14ClFO2 and a molecular weight of 208.66 g/mol. Its IUPAC name is [(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate.

Molecular Properties

Compound Name[(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate
PubChem CID102243983
Molecular FormulaC9H14ClFO2
Molecular Weight208.66 g/mol
Exact Mass208.07
IUPAC Name[(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate
SMILESO=C(CCl)O[C@H]1CCCCC[C@@H]1F
InChIInChI=1S/C9H14ClFO2/c10-6-9(12)13-8-5-3-1-2-4-7(8)11/h7-8H,1-6H2/t7-,8-/m0/s1
InChIKeyCOBMFTUQJDHIFP-YUMQZZPRSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.66
LogP ≤ 52.44
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

[(1S,2S)-2-fluorocyclohexyl] acetate
CID 45090703
1-chloropropyl (2-fluorocyclohexyl) carbonate
CID 89413864
[4-(2-chloroacetyl)oxycyclohexyl] 2-chloroacetate
CID 11587091
[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate
CID 10012758
(2-fluorocyclopentyl) 2-methylprop-2-enoate
CID 175110305
(2R)-1-ethoxy-2-fluorocyclododecane
CID 177416106
[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate
CID 90219367
[(1R,2S,3R)-2-methoxy-3-[(2R)-2-methyloxiran-2-yl]cyclohexyl] 2-chloroacetate
CID 89154713
[(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
CID 125035363
[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
CID 117070315
cis-(1S,2R)-1-fluoro-2-methoxycyclohexane
CID 12700790
[2-(2-bromoacetyl)oxycyclopentyl] 2-bromoacetate
CID 4593962

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate?
The IUPAC name of [(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate (CID 102243983) is [(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate.
What is the SMILES notation for [(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate?
The canonical SMILES for [(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate is O=C(CCl)O[C@H]1CCCCC[C@@H]1F.
What is the InChIKey of [(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate?
The InChIKey is COBMFTUQJDHIFP-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H14ClFO2/c10-6-9(12)13-8-5-3-1-2-4-7(8)11/h7-8H,1-6H2/t7-,8-/m0/s1.
What are the key properties of [(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate?
[(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate has a molecular weight of 208.66 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-fluorocycloheptyl] 2-chloroacetate is sourced from PubChem (CID 102243983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).