(3,4,5-trifluorophenyl) naphthalene-2-carboxylate

C17H9F3O2 — CID 151781841

IUPAC(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
SMILESO=C(Oc1cc(F)c(F)c(F)c1)c1ccc2ccccc2c1
InChIInChI=1S/C17H9F3O2/c18-14-8-13(9-15(19)16(14)20)22-17(21)12-6-5-10-3-1-2-4-11(10)7-12/h1-9H
InChIKeyRUTWCMZYGCATEI-UHFFFAOYSA-N
MW302.25 g/mol
LogP4.48
Rot. Bonds2

About (3,4,5-trifluorophenyl) naphthalene-2-carboxylate

(3,4,5-trifluorophenyl) naphthalene-2-carboxylate (PubChem CID 151781841) has the molecular formula C17H9F3O2 and a molecular weight of 302.25 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) naphthalene-2-carboxylate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
PubChem CID151781841
Molecular FormulaC17H9F3O2
Molecular Weight302.25 g/mol
Exact Mass302.06
IUPAC Name(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
SMILESO=C(Oc1cc(F)c(F)c(F)c1)c1ccc2ccccc2c1
InChIInChI=1S/C17H9F3O2/c18-14-8-13(9-15(19)16(14)20)22-17(21)12-6-5-10-3-1-2-4-11(10)7-12/h1-9H
InChIKeyRUTWCMZYGCATEI-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
CID 141390157
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262
(3-aminophenyl) naphthalene-2-carboxylate
CID 22761549
(3,4-dichlorophenyl) naphthalene-2-carboxylate
CID 7959552
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
CID 145100529
ethane;methyl naphthalene-2-carboxylate
CID 143895262
(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate
CID 142737532
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
naphthalen-2-yl 4-methoxybenzoate
CID 532400

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) naphthalene-2-carboxylate?
The IUPAC name of (3,4,5-trifluorophenyl) naphthalene-2-carboxylate (CID 151781841) is (3,4,5-trifluorophenyl) naphthalene-2-carboxylate.
What is the SMILES notation for (3,4,5-trifluorophenyl) naphthalene-2-carboxylate?
The canonical SMILES for (3,4,5-trifluorophenyl) naphthalene-2-carboxylate is O=C(Oc1cc(F)c(F)c(F)c1)c1ccc2ccccc2c1.
What is the InChIKey of (3,4,5-trifluorophenyl) naphthalene-2-carboxylate?
The InChIKey is RUTWCMZYGCATEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3O2/c18-14-8-13(9-15(19)16(14)20)22-17(21)12-6-5-10-3-1-2-4-11(10)7-12/h1-9H.
What are the key properties of (3,4,5-trifluorophenyl) naphthalene-2-carboxylate?
(3,4,5-trifluorophenyl) naphthalene-2-carboxylate has a molecular weight of 302.25 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) naphthalene-2-carboxylate is sourced from PubChem (CID 151781841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).