1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol

C14H20F6O — CID 123883251

IUPAC1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol
SMILESCCC(CC)C1CC=C(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H20F6O/c1-3-9(4-2)10-5-7-11(8-6-10)12(21,13(15,16)17)14(18,19)20/h7,9-10,21H,3-6,8H2,1-2H3
InChIKeyGRKNEMFOPDKLAJ-UHFFFAOYSA-N
MW318.30 g/mol
LogP5.00
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol

1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol (PubChem CID 123883251) has the molecular formula C14H20F6O and a molecular weight of 318.30 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol
PubChem CID123883251
Molecular FormulaC14H20F6O
Molecular Weight318.30 g/mol
Exact Mass318.14
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol
SMILESCCC(CC)C1CC=C(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H20F6O/c1-3-9(4-2)10-5-7-11(8-6-10)12(21,13(15,16)17)14(18,19)20/h7,9-10,21H,3-6,8H2,1-2H3
InChIKeyGRKNEMFOPDKLAJ-UHFFFAOYSA-N
XLogP5.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.30
LogP ≤ 55.00
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 1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol (CID 123883251) is 1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol is CCC(CC)C1CC=C(C(O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol?
The InChIKey is GRKNEMFOPDKLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O/c1-3-9(4-2)10-5-7-11(8-6-10)12(21,13(15,16)17)14(18,19)20/h7,9-10,21H,3-6,8H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol has a molecular weight of 318.30 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol is sourced from PubChem (CID 123883251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).