naphthalen-1-yl 3-(trifluoromethyl)benzoate

C18H11F3O2 — CID 7913780

IUPACnaphthalen-1-yl 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H11F3O2/c19-18(20,21)14-8-3-7-13(11-14)17(22)23-16-10-4-6-12-5-1-2-9-15(12)16/h1-11H
InChIKeyVORNYPUCBFTCBY-UHFFFAOYSA-N
MW316.28 g/mol
LogP5.08
Rot. Bonds2

About naphthalen-1-yl 3-(trifluoromethyl)benzoate

naphthalen-1-yl 3-(trifluoromethyl)benzoate (PubChem CID 7913780) has the molecular formula C18H11F3O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is naphthalen-1-yl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namenaphthalen-1-yl 3-(trifluoromethyl)benzoate
PubChem CID7913780
Molecular FormulaC18H11F3O2
Molecular Weight316.28 g/mol
Exact Mass316.07
IUPAC Namenaphthalen-1-yl 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H11F3O2/c19-18(20,21)14-8-3-7-13(11-14)17(22)23-16-10-4-6-12-5-1-2-9-15(12)16/h1-11H
InChIKeyVORNYPUCBFTCBY-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.28
LogP ≤ 55.08
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-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
CID 139985706
bromo 3-(trifluoromethyl)benzoate
CID 121344380
3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate
CID 176610546
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 5036664
[4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate
CID 8802466
2-naphthalen-1-yloxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 133245707
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
naphthalen-1-yl 2-hydroxybenzoate
CID 504536
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504270

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 3-(trifluoromethyl)benzoate?
The IUPAC name of naphthalen-1-yl 3-(trifluoromethyl)benzoate (CID 7913780) is naphthalen-1-yl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for naphthalen-1-yl 3-(trifluoromethyl)benzoate?
The canonical SMILES for naphthalen-1-yl 3-(trifluoromethyl)benzoate is O=C(Oc1cccc2ccccc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of naphthalen-1-yl 3-(trifluoromethyl)benzoate?
The InChIKey is VORNYPUCBFTCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O2/c19-18(20,21)14-8-3-7-13(11-14)17(22)23-16-10-4-6-12-5-1-2-9-15(12)16/h1-11H.
What are the key properties of naphthalen-1-yl 3-(trifluoromethyl)benzoate?
naphthalen-1-yl 3-(trifluoromethyl)benzoate has a molecular weight of 316.28 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 7913780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).