[1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate

C19H20F6O2 — CID 89475228

IUPAC[1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)CCCc2c1ccc(C(F)(F)F)c2C(F)(F)F
InChIInChI=1S/C19H20F6O2/c1-10(2)16(26)27-17(11(3)4)9-5-6-12-13(17)7-8-14(18(20,21)22)15(12)19(23,24)25/h7-8,11H,1,5-6,9H2,2-4H3
InChIKeyXEEAJEXJFJKDQX-UHFFFAOYSA-N
MW394.36 g/mol
LogP6.03
Rot. Bonds3

About [1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate

[1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate (PubChem CID 89475228) has the molecular formula C19H20F6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is [1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate
PubChem CID89475228
Molecular FormulaC19H20F6O2
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC Name[1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)CCCc2c1ccc(C(F)(F)F)c2C(F)(F)F
InChIInChI=1S/C19H20F6O2/c1-10(2)16(26)27-17(11(3)4)9-5-6-12-13(17)7-8-14(18(20,21)22)15(12)19(23,24)25/h7-8,11H,1,5-6,9H2,2-4H3
InChIKeyXEEAJEXJFJKDQX-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.36
LogP ≤ 56.03
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 [1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate (CID 89475228) is [1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)C)CCCc2c1ccc(C(F)(F)F)c2C(F)(F)F.
What is the InChIKey of [1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate?
The InChIKey is XEEAJEXJFJKDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6O2/c1-10(2)16(26)27-17(11(3)4)9-5-6-12-13(17)7-8-14(18(20,21)22)15(12)19(23,24)25/h7-8,11H,1,5-6,9H2,2-4H3.
What are the key properties of [1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate?
[1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate has a molecular weight of 394.36 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89475228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).