methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate

C17H12BrFN2O2 — CID 45499571

IUPACmethyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(Br)cc2)c2cccc(F)c2n1
InChIInChI=1S/C17H12BrFN2O2/c1-23-17(22)15-9-14(20-11-7-5-10(18)6-8-11)12-3-2-4-13(19)16(12)21-15/h2-9H,1H3,(H,20,21)
InChIKeyCIVQNKCGGXBEMK-UHFFFAOYSA-N
MW375.20 g/mol
LogP4.67
Rot. Bonds3

About methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate

methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate (PubChem CID 45499571) has the molecular formula C17H12BrFN2O2 and a molecular weight of 375.20 g/mol. Its IUPAC name is methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate
PubChem CID45499571
Molecular FormulaC17H12BrFN2O2
Molecular Weight375.20 g/mol
Exact Mass374.01
IUPAC Namemethyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(Br)cc2)c2cccc(F)c2n1
InChIInChI=1S/C17H12BrFN2O2/c1-23-17(22)15-9-14(20-11-7-5-10(18)6-8-11)12-3-2-4-13(19)16(12)21-15/h2-9H,1H3,(H,20,21)
InChIKeyCIVQNKCGGXBEMK-UHFFFAOYSA-N
XLogP4.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate?
The IUPAC name of methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate (CID 45499571) is methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate?
The canonical SMILES for methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate is COC(=O)c1cc(Nc2ccc(Br)cc2)c2cccc(F)c2n1.
What is the InChIKey of methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate?
The InChIKey is CIVQNKCGGXBEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O2/c1-23-17(22)15-9-14(20-11-7-5-10(18)6-8-11)12-3-2-4-13(19)16(12)21-15/h2-9H,1H3,(H,20,21).
What are the key properties of methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate?
methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate has a molecular weight of 375.20 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromoanilino)-8-fluoroquinoline-2-carboxylate is sourced from PubChem (CID 45499571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).