7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol

C18H26F6O — CID 87288033

IUPAC7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol
SMILESC=C(CCC(CC)C12CCC(CC1)C2)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H26F6O/c1-3-14(15-8-6-13(11-15)7-9-15)5-4-12(2)10-16(25,17(19,20)21)18(22,23)24/h13-14,25H,2-11H2,1H3
InChIKeyNHEULJCJYUHROC-UHFFFAOYSA-N
MW372.39 g/mol
LogP6.18
Rot. Bonds7

About 7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol

7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol (PubChem CID 87288033) has the molecular formula C18H26F6O and a molecular weight of 372.39 g/mol. Its IUPAC name is 7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol.

Molecular Properties

Compound Name7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol
PubChem CID87288033
Molecular FormulaC18H26F6O
Molecular Weight372.39 g/mol
Exact Mass372.19
IUPAC Name7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol
SMILESC=C(CCC(CC)C12CCC(CC1)C2)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H26F6O/c1-3-14(15-8-6-13(11-15)7-9-15)5-4-12(2)10-16(25,17(19,20)21)18(22,23)24/h13-14,25H,2-11H2,1H3
InChIKeyNHEULJCJYUHROC-UHFFFAOYSA-N
XLogP6.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 56.18
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 7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol?
The IUPAC name of 7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol (CID 87288033) is 7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol.
What is the SMILES notation for 7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol?
The canonical SMILES for 7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol is C=C(CCC(CC)C12CCC(CC1)C2)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol?
The InChIKey is NHEULJCJYUHROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O/c1-3-14(15-8-6-13(11-15)7-9-15)5-4-12(2)10-16(25,17(19,20)21)18(22,23)24/h13-14,25H,2-11H2,1H3.
What are the key properties of 7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol?
7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol has a molecular weight of 372.39 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-4-methylidene-2-(trifluoromethyl)nonan-2-ol is sourced from PubChem (CID 87288033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).