1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol

C16H23F3O — CID 22976680

IUPAC1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol
SMILESCC(O)(CC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C16H23F3O/c1-15(20,16(17,18)19)7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h8-14,20H,2-7H2,1H3
InChIKeyQIWPDFCKXZAJCH-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.01
Rot. Bonds2

About 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol

1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol (PubChem CID 22976680) has the molecular formula C16H23F3O and a molecular weight of 288.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol
PubChem CID22976680
Molecular FormulaC16H23F3O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol
SMILESCC(O)(CC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C16H23F3O/c1-15(20,16(17,18)19)7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h8-14,20H,2-7H2,1H3
InChIKeyQIWPDFCKXZAJCH-UHFFFAOYSA-N
XLogP4.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol (CID 22976680) is 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol is CC(O)(CC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol?
The InChIKey is QIWPDFCKXZAJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O/c1-15(20,16(17,18)19)7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h8-14,20H,2-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol?
1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol has a molecular weight of 288.35 g/mol, XLogP of 4.01, 2 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-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol is sourced from PubChem (CID 22976680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).