phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate

C18H11F3O2 — CID 57172349

IUPACphenyl 3-(trifluoromethyl)naphthalene-1-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(C(F)(F)F)cc2ccccc12
InChIInChI=1S/C18H11F3O2/c19-18(20,21)13-10-12-6-4-5-9-15(12)16(11-13)17(22)23-14-7-2-1-3-8-14/h1-11H
InChIKeyMYTCXTSMDRNYSK-UHFFFAOYSA-N
MW316.28 g/mol
LogP5.08
Rot. Bonds2

About phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate

phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate (PubChem CID 57172349) has the molecular formula C18H11F3O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-(trifluoromethyl)naphthalene-1-carboxylate
PubChem CID57172349
Molecular FormulaC18H11F3O2
Molecular Weight316.28 g/mol
Exact Mass316.07
IUPAC Namephenyl 3-(trifluoromethyl)naphthalene-1-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(C(F)(F)F)cc2ccccc12
InChIInChI=1S/C18H11F3O2/c19-18(20,21)13-10-12-6-4-5-9-15(12)16(11-13)17(22)23-14-7-2-1-3-8-14/h1-11H
InChIKeyMYTCXTSMDRNYSK-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

Alpha-Naphthoflavone
CID 11790
Diphenyl phthalate
CID 6778
Phenyl 1-hydroxy-2-naphthoate
CID 67236
Diphenyl isophthalate
CID 69779
2-Naphthyl benzoate
CID 66734
Diphenyl terephthalate
CID 73757
4H-1-Benzopyran-4-one, 2-(1-naphthalenyl)-
CID 623335
Benzoic acid biphenyl-4-yl ester
CID 231743
Phenyl 2-hydroxy-3-naphthoate
CID 81680
2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11415057
2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11471812
3-(alpha-Naphthylmethyl)-4-hydroxycoumarin
CID 54711585

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate?
The IUPAC name of phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate (CID 57172349) is phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate.
What is the SMILES notation for phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate?
The canonical SMILES for phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate is O=C(Oc1ccccc1)c1cc(C(F)(F)F)cc2ccccc12.
What is the InChIKey of phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate?
The InChIKey is MYTCXTSMDRNYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O2/c19-18(20,21)13-10-12-6-4-5-9-15(12)16(11-13)17(22)23-14-7-2-1-3-8-14/h1-11H.
What are the key properties of phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate?
phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate 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 phenyl 3-(trifluoromethyl)naphthalene-1-carboxylate is sourced from PubChem (CID 57172349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).