(4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene

C9H14F2O — CID 162562793

IUPAC(4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene
SMILESCOCC(F)(F)[C@@H]1CC=CCC1
InChIInChI=1S/C9H14F2O/c1-12-7-9(10,11)8-5-3-2-4-6-8/h2-3,8H,4-7H2,1H3/t8-/m1/s1
InChIKeyZLDKILONXHXMHM-MRVPVSSYSA-N
MW176.21 g/mol
LogP2.62
Rot. Bonds3

About (4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene

(4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene (PubChem CID 162562793) has the molecular formula C9H14F2O and a molecular weight of 176.21 g/mol. Its IUPAC name is (4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene.

Molecular Properties

Compound Name(4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene
PubChem CID162562793
Molecular FormulaC9H14F2O
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene
SMILESCOCC(F)(F)[C@@H]1CC=CCC1
InChIInChI=1S/C9H14F2O/c1-12-7-9(10,11)8-5-3-2-4-6-8/h2-3,8H,4-7H2,1H3/t8-/m1/s1
InChIKeyZLDKILONXHXMHM-MRVPVSSYSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene?
The IUPAC name of (4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene (CID 162562793) is (4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene.
What is the SMILES notation for (4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene?
The canonical SMILES for (4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene is COCC(F)(F)[C@@H]1CC=CCC1.
What is the InChIKey of (4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene?
The InChIKey is ZLDKILONXHXMHM-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14F2O/c1-12-7-9(10,11)8-5-3-2-4-6-8/h2-3,8H,4-7H2,1H3/t8-/m1/s1.
What are the key properties of (4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene?
(4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene has a molecular weight of 176.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene is sourced from PubChem (CID 162562793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).