N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C12H13BrF2N2O — CID 123576852

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)C1CC(F)CN1
InChIInChI=1S/C12H13BrF2N2O/c13-8-1-2-10(15)7(3-8)5-17-12(18)11-4-9(14)6-16-11/h1-3,9,11,16H,4-6H2,(H,17,18)
InChIKeyJMASSAYXHVOZNE-UHFFFAOYSA-N
MW319.15 g/mol
LogP1.90
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123576852) has the molecular formula C12H13BrF2N2O and a molecular weight of 319.15 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID123576852
Molecular FormulaC12H13BrF2N2O
Molecular Weight319.15 g/mol
Exact Mass318.02
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)C1CC(F)CN1
InChIInChI=1S/C12H13BrF2N2O/c13-8-1-2-10(15)7(3-8)5-17-12(18)11-4-9(14)6-16-11/h1-3,9,11,16H,4-6H2,(H,17,18)
InChIKeyJMASSAYXHVOZNE-UHFFFAOYSA-N
XLogP1.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 123576852) is N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is O=C(NCc1cc(Br)ccc1F)C1CC(F)CN1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JMASSAYXHVOZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O/c13-8-1-2-10(15)7(3-8)5-17-12(18)11-4-9(14)6-16-11/h1-3,9,11,16H,4-6H2,(H,17,18).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 319.15 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123576852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).