methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate

C19H13F3O2 — CID 71059198

IUPACmethyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)ccc2ccccc12
InChIInChI=1S/C19H13F3O2/c1-24-18(23)17-15-5-3-2-4-12(15)8-11-16(17)13-6-9-14(10-7-13)19(20,21)22/h2-11H,1H3
InChIKeyYJEUAFSOLMRUIY-UHFFFAOYSA-N
MW330.31 g/mol
LogP5.31
Rot. Bonds2

About methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate

methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate (PubChem CID 71059198) has the molecular formula C19H13F3O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate
PubChem CID71059198
Molecular FormulaC19H13F3O2
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Namemethyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)ccc2ccccc12
InChIInChI=1S/C19H13F3O2/c1-24-18(23)17-15-5-3-2-4-12(15)8-11-16(17)13-6-9-14(10-7-13)19(20,21)22/h2-11H,1H3
InChIKeyYJEUAFSOLMRUIY-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.31
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate (CID 71059198) is methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate is COC(=O)c1c(-c2ccc(C(F)(F)F)cc2)ccc2ccccc12.
What is the InChIKey of methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate?
The InChIKey is YJEUAFSOLMRUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O2/c1-24-18(23)17-15-5-3-2-4-12(15)8-11-16(17)13-6-9-14(10-7-13)19(20,21)22/h2-11H,1H3.
What are the key properties of methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate?
methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate has a molecular weight of 330.31 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxylate is sourced from PubChem (CID 71059198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).