trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane

C9H14ClF3 — CID 164676328

IUPACtrans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane
SMILESFC(F)(F)[C@H]1CCCCCC[C@@H]1Cl
InChIInChI=1S/C9H14ClF3/c10-8-6-4-2-1-3-5-7(8)9(11,12)13/h7-8H,1-6H2/t7-,8-/m0/s1
InChIKeyNJNUEELJPHADQF-YUMQZZPRSA-N
MW214.66 g/mol
LogP4.13
Rot. Bonds

About trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane

trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane (PubChem CID 164676328) has the molecular formula C9H14ClF3 and a molecular weight of 214.66 g/mol. Its IUPAC name is trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane.

Molecular Properties

Compound Nametrans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane
PubChem CID164676328
Molecular FormulaC9H14ClF3
Molecular Weight214.66 g/mol
Exact Mass214.07
IUPAC Nametrans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane
SMILESFC(F)(F)[C@H]1CCCCCC[C@@H]1Cl
InChIInChI=1S/C9H14ClF3/c10-8-6-4-2-1-3-5-7(8)9(11,12)13/h7-8H,1-6H2/t7-,8-/m0/s1
InChIKeyNJNUEELJPHADQF-YUMQZZPRSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.66
LogP ≤ 54.13
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 trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane?
The IUPAC name of trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane (CID 164676328) is trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane.
What is the SMILES notation for trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane?
The canonical SMILES for trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane is FC(F)(F)[C@H]1CCCCCC[C@@H]1Cl.
What is the InChIKey of trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane?
The InChIKey is NJNUEELJPHADQF-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H14ClF3/c10-8-6-4-2-1-3-5-7(8)9(11,12)13/h7-8H,1-6H2/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane?
trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane has a molecular weight of 214.66 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-chloro-2-(trifluoromethyl)cyclooctane is sourced from PubChem (CID 164676328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).