(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol

C16H17F5O — CID 88961957

IUPAC(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
SMILESCC1=C(C(O)c2c(F)c(F)c(F)c(F)c2F)C(C)(C)CCC1
InChIInChI=1S/C16H17F5O/c1-7-5-4-6-16(2,3)9(7)15(22)8-10(17)12(19)14(21)13(20)11(8)18/h15,22H,4-6H2,1-3H3
InChIKeyKCLZOGLSZKRTGU-UHFFFAOYSA-N
MW320.30 g/mol
LogP4.94
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol

(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol (PubChem CID 88961957) has the molecular formula C16H17F5O and a molecular weight of 320.30 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
PubChem CID88961957
Molecular FormulaC16H17F5O
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
SMILESCC1=C(C(O)c2c(F)c(F)c(F)c(F)c2F)C(C)(C)CCC1
InChIInChI=1S/C16H17F5O/c1-7-5-4-6-16(2,3)9(7)15(22)8-10(17)12(19)14(21)13(20)11(8)18/h15,22H,4-6H2,1-3H3
InChIKeyKCLZOGLSZKRTGU-UHFFFAOYSA-N
XLogP4.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,6,6-trimethylcyclohexen-1-yl)ethanol
CID 539545
(1R,2R)-2-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ol
CID 51032002
(2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
CID 102297278
(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
CID 54759919
(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
(1E,4E)-1-(4-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 14396291
[(E)-5-iodosulfanyl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl] thiohypoiodite
CID 142159901
trimethyl-(2,6,6-trimethylcyclohexen-1-yl)silane
CID 125488948
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
CID 11228964
(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one
CID 14809640
N,N-dimethyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethenamine
CID 57117640

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol (CID 88961957) is (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol is CC1=C(C(O)c2c(F)c(F)c(F)c(F)c2F)C(C)(C)CCC1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol?
The InChIKey is KCLZOGLSZKRTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5O/c1-7-5-4-6-16(2,3)9(7)15(22)8-10(17)12(19)14(21)13(20)11(8)18/h15,22H,4-6H2,1-3H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol?
(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol has a molecular weight of 320.30 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol is sourced from PubChem (CID 88961957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).