2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid

C16H14BrF2NO4 — CID 158532017

IUPAC2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid
SMILESBrc1ccc2ccccc2c1.O=C(O)C1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C10H7Br.C6H7F2NO4/c11-10-6-5-8-3-1-2-4-9(8)7-10;7-6(8)1-3(4(10)11)9(2-6)5(12)13/h1-7H;3H,1-2H2,(H,10,11)(H,12,13)
InChIKeyHNMJWTAKXLLDHJ-UHFFFAOYSA-N
MW402.19 g/mol
LogP4.06
Rot. Bonds1

About 2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid

2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid (PubChem CID 158532017) has the molecular formula C16H14BrF2NO4 and a molecular weight of 402.19 g/mol. Its IUPAC name is 2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid
PubChem CID158532017
Molecular FormulaC16H14BrF2NO4
Molecular Weight402.19 g/mol
Exact Mass401.01
IUPAC Name2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid
SMILESBrc1ccc2ccccc2c1.O=C(O)C1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C10H7Br.C6H7F2NO4/c11-10-6-5-8-3-1-2-4-9(8)7-10;7-6(8)1-3(4(10)11)9(2-6)5(12)13/h1-7H;3H,1-2H2,(H,10,11)(H,12,13)
InChIKeyHNMJWTAKXLLDHJ-UHFFFAOYSA-N
XLogP4.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid (CID 158532017) is 2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid is Brc1ccc2ccccc2c1.O=C(O)C1CC(F)(F)CN1C(=O)O.
What is the InChIKey of 2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid?
The InChIKey is HNMJWTAKXLLDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br.C6H7F2NO4/c11-10-6-5-8-3-1-2-4-9(8)7-10;7-6(8)1-3(4(10)11)9(2-6)5(12)13/h1-7H;3H,1-2H2,(H,10,11)(H,12,13).
What are the key properties of 2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid?
2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid has a molecular weight of 402.19 g/mol, XLogP of 4.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromonaphthalene;4,4-difluoropyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 158532017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).