5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol

C14H19F3O — CID 22320016

IUPAC5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol
SMILESC=C(C)C12CC3CC(C1)C(O)(C(F)(F)F)C(C3)C2
InChIInChI=1S/C14H19F3O/c1-8(2)12-5-9-3-10(6-12)13(18,14(15,16)17)11(4-9)7-12/h9-11,18H,1,3-7H2,2H3
InChIKeyDHXZGSSRFMLEDM-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.68
Rot. Bonds1

About 5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol

5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol (PubChem CID 22320016) has the molecular formula C14H19F3O and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol.

Molecular Properties

Compound Name5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol
PubChem CID22320016
Molecular FormulaC14H19F3O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol
SMILESC=C(C)C12CC3CC(C1)C(O)(C(F)(F)F)C(C3)C2
InChIInChI=1S/C14H19F3O/c1-8(2)12-5-9-3-10(6-12)13(18,14(15,16)17)11(4-9)7-12/h9-11,18H,1,3-7H2,2H3
InChIKeyDHXZGSSRFMLEDM-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.68
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 5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol?
The IUPAC name of 5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol (CID 22320016) is 5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol.
What is the SMILES notation for 5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol?
The canonical SMILES for 5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol is C=C(C)C12CC3CC(C1)C(O)(C(F)(F)F)C(C3)C2.
What is the InChIKey of 5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol?
The InChIKey is DHXZGSSRFMLEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O/c1-8(2)12-5-9-3-10(6-12)13(18,14(15,16)17)11(4-9)7-12/h9-11,18H,1,3-7H2,2H3.
What are the key properties of 5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol?
5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol has a molecular weight of 260.30 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-1-en-2-yl-2-(trifluoromethyl)adamantan-2-ol is sourced from PubChem (CID 22320016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).