(4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate

C18H12BrFO2 — CID 171989973

IUPAC(4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1ccc2ccccc2c1Br
InChIInChI=1S/C18H12BrFO2/c19-17-15-4-2-1-3-13(15)7-10-16(17)18(21)22-11-12-5-8-14(20)9-6-12/h1-10H,11H2
InChIKeyQOGSEUQBVYTNII-UHFFFAOYSA-N
MW359.19 g/mol
LogP5.10
Rot. Bonds3

About (4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate

(4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate (PubChem CID 171989973) has the molecular formula C18H12BrFO2 and a molecular weight of 359.19 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate
PubChem CID171989973
Molecular FormulaC18H12BrFO2
Molecular Weight359.19 g/mol
Exact Mass358.00
IUPAC Name(4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1ccc2ccccc2c1Br
InChIInChI=1S/C18H12BrFO2/c19-17-15-4-2-1-3-13(15)7-10-16(17)18(21)22-11-12-5-8-14(20)9-6-12/h1-10H,11H2
InChIKeyQOGSEUQBVYTNII-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.19
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate (CID 171989973) is (4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate is O=C(OCc1ccc(F)cc1)c1ccc2ccccc2c1Br.
What is the InChIKey of (4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate?
The InChIKey is QOGSEUQBVYTNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFO2/c19-17-15-4-2-1-3-13(15)7-10-16(17)18(21)22-11-12-5-8-14(20)9-6-12/h1-10H,11H2.
What are the key properties of (4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate?
(4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate has a molecular weight of 359.19 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 1-bromonaphthalene-2-carboxylate is sourced from PubChem (CID 171989973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).