1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol

C19H33F3O — CID 123565715

IUPAC1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol
SMILESCC(C)(C)CC(C1C=CC(C(C)(O)C(F)(F)F)CC1)C(C)(C)C
InChIInChI=1S/C19H33F3O/c1-16(2,3)12-15(17(4,5)6)13-8-10-14(11-9-13)18(7,23)19(20,21)22/h8,10,13-15,23H,9,11-12H2,1-7H3
InChIKeyYMNIGPAAHTUGSZ-UHFFFAOYSA-N
MW334.47 g/mol
LogP5.98
Rot. Bonds3

About 1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol

1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol (PubChem CID 123565715) has the molecular formula C19H33F3O and a molecular weight of 334.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol
PubChem CID123565715
Molecular FormulaC19H33F3O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol
SMILESCC(C)(C)CC(C1C=CC(C(C)(O)C(F)(F)F)CC1)C(C)(C)C
InChIInChI=1S/C19H33F3O/c1-16(2,3)12-15(17(4,5)6)13-8-10-14(11-9-13)18(7,23)19(20,21)22/h8,10,13-15,23H,9,11-12H2,1-7H3
InChIKeyYMNIGPAAHTUGSZ-UHFFFAOYSA-N
XLogP5.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 55.98
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-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol (CID 123565715) is 1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol is CC(C)(C)CC(C1C=CC(C(C)(O)C(F)(F)F)CC1)C(C)(C)C.
What is the InChIKey of 1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol?
The InChIKey is YMNIGPAAHTUGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O/c1-16(2,3)12-15(17(4,5)6)13-8-10-14(11-9-13)18(7,23)19(20,21)22/h8,10,13-15,23H,9,11-12H2,1-7H3.
What are the key properties of 1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol?
1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol has a molecular weight of 334.47 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]propan-2-ol is sourced from PubChem (CID 123565715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).