(6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate

C21H12F6O2 — CID 170221584

IUPAC(6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate
SMILESC=Cc1ccc2cc(OC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C21H12F6O2/c1-2-12-3-4-14-10-18(6-5-13(14)7-12)29-19(28)15-8-16(20(22,23)24)11-17(9-15)21(25,26)27/h2-11H,1H2
InChIKeyODUCVFUXEMHORQ-UHFFFAOYSA-N
MW410.31 g/mol
LogP6.74
Rot. Bonds3

About (6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate

(6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate (PubChem CID 170221584) has the molecular formula C21H12F6O2 and a molecular weight of 410.31 g/mol. Its IUPAC name is (6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate
PubChem CID170221584
Molecular FormulaC21H12F6O2
Molecular Weight410.31 g/mol
Exact Mass410.07
IUPAC Name(6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate
SMILESC=Cc1ccc2cc(OC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C21H12F6O2/c1-2-12-3-4-14-10-18(6-5-13(14)7-12)29-19(28)15-8-16(20(22,23)24)11-17(9-15)21(25,26)27/h2-11H,1H2
InChIKeyODUCVFUXEMHORQ-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.31
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate
CID 39112779
(3-ethenylphenyl) benzoate
CID 18762156
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 140648594
2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 154615112
1-(6-ethenylnaphthalen-2-yl)ethanone
CID 139900374
(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730958
[3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone
CID 138858342
(4-bromophenyl) 4-ethenylbenzoate
CID 102322748
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452

Frequently Asked Questions

What is the IUPAC name of (6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of (6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate (CID 170221584) is (6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for (6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for (6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate is C=Cc1ccc2cc(OC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1.
What is the InChIKey of (6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is ODUCVFUXEMHORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6O2/c1-2-12-3-4-14-10-18(6-5-13(14)7-12)29-19(28)15-8-16(20(22,23)24)11-17(9-15)21(25,26)27/h2-11H,1H2.
What are the key properties of (6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate?
(6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 410.31 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 170221584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).