(2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate

C17H23F3O2 — CID 23399642

IUPAC(2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CCC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-3-4-16(22-15(21)10(2)17(18,19)20)13-6-11-5-12(8-13)9-14(16)7-11/h11-14H,2-9H2,1H3
InChIKeyKQMSSTYOALHUKN-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.64
Rot. Bonds4

About (2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate

(2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 23399642) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID23399642
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name(2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CCC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-3-4-16(22-15(21)10(2)17(18,19)20)13-6-11-5-12(8-13)9-14(16)7-11/h11-14H,2-9H2,1H3
InChIKeyKQMSSTYOALHUKN-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate (CID 23399642) is (2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(CCC)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of (2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KQMSSTYOALHUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-3-4-16(22-15(21)10(2)17(18,19)20)13-6-11-5-12(8-13)9-14(16)7-11/h11-14H,2-9H2,1H3.
What are the key properties of (2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
(2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 316.36 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23399642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).