(3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene

C9H14ClF — CID 59606730

IUPAC(3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene
SMILESCC(C)[C@@H]1CC[C@H](Cl)C=C1F
InChIInChI=1S/C9H14ClF/c1-6(2)8-4-3-7(10)5-9(8)11/h5-8H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyBPUBFZRTCJBHLK-YUMQZZPRSA-N
MW176.66 g/mol
LogP3.51
Rot. Bonds1

About (3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene

(3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene (PubChem CID 59606730) has the molecular formula C9H14ClF and a molecular weight of 176.66 g/mol. Its IUPAC name is (3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene.

Molecular Properties

Compound Name(3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene
PubChem CID59606730
Molecular FormulaC9H14ClF
Molecular Weight176.66 g/mol
Exact Mass176.08
IUPAC Name(3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene
SMILESCC(C)[C@@H]1CC[C@H](Cl)C=C1F
InChIInChI=1S/C9H14ClF/c1-6(2)8-4-3-7(10)5-9(8)11/h5-8H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyBPUBFZRTCJBHLK-YUMQZZPRSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.66
LogP ≤ 53.51
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 (3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene?
The IUPAC name of (3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene (CID 59606730) is (3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene.
What is the SMILES notation for (3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene?
The canonical SMILES for (3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene is CC(C)[C@@H]1CC[C@H](Cl)C=C1F.
What is the InChIKey of (3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene?
The InChIKey is BPUBFZRTCJBHLK-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H14ClF/c1-6(2)8-4-3-7(10)5-9(8)11/h5-8H,3-4H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene?
(3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene has a molecular weight of 176.66 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-chloro-1-fluoro-6-propan-2-ylcyclohexene is sourced from PubChem (CID 59606730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).