3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol

C12H17F3O — CID 162418237

IUPAC3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol
SMILESC=C(C)[C@@H]1CC=C(C(CO)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3O/c1-8(2)9-3-5-10(6-4-9)11(7-16)12(13,14)15/h5,9,11,16H,1,3-4,6-7H2,2H3/t9-,11?/m1/s1
InChIKeyLLXOPULJAXUQMG-BFHBGLAWSA-N
MW234.26 g/mol
LogP3.46
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol

3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol (PubChem CID 162418237) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol
PubChem CID162418237
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol
SMILESC=C(C)[C@@H]1CC=C(C(CO)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3O/c1-8(2)9-3-5-10(6-4-9)11(7-16)12(13,14)15/h5,9,11,16H,1,3-4,6-7H2,2H3/t9-,11?/m1/s1
InChIKeyLLXOPULJAXUQMG-BFHBGLAWSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
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 3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol?
The IUPAC name of 3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol (CID 162418237) is 3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol?
The canonical SMILES for 3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol is C=C(C)[C@@H]1CC=C(C(CO)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol?
The InChIKey is LLXOPULJAXUQMG-BFHBGLAWSA-N. The full InChI is InChI=1S/C12H17F3O/c1-8(2)9-3-5-10(6-4-9)11(7-16)12(13,14)15/h5,9,11,16H,1,3-4,6-7H2,2H3/t9-,11?/m1/s1.
What are the key properties of 3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol?
3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol has a molecular weight of 234.26 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-ol is sourced from PubChem (CID 162418237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).