N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide

C11H14BrFN2O — CID 166778588

IUPACN-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CC=CC(Br)=C1F)C1CCCN1
InChIInChI=1S/C11H14BrFN2O/c12-7-3-1-4-8(10(7)13)15-11(16)9-5-2-6-14-9/h1,3,8-9,14H,2,4-6H2,(H,15,16)
InChIKeyFFMKFXUPFVXRIP-UHFFFAOYSA-N
MW289.15 g/mol
LogP1.76
Rot. Bonds2

About N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide

N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide (PubChem CID 166778588) has the molecular formula C11H14BrFN2O and a molecular weight of 289.15 g/mol. Its IUPAC name is N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide
PubChem CID166778588
Molecular FormulaC11H14BrFN2O
Molecular Weight289.15 g/mol
Exact Mass288.03
IUPAC NameN-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CC=CC(Br)=C1F)C1CCCN1
InChIInChI=1S/C11H14BrFN2O/c12-7-3-1-4-8(10(7)13)15-11(16)9-5-2-6-14-9/h1,3,8-9,14H,2,4-6H2,(H,15,16)
InChIKeyFFMKFXUPFVXRIP-UHFFFAOYSA-N
XLogP1.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide (CID 166778588) is N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide is O=C(NC1CC=CC(Br)=C1F)C1CCCN1.
What is the InChIKey of N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is FFMKFXUPFVXRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O/c12-7-3-1-4-8(10(7)13)15-11(16)9-5-2-6-14-9/h1,3,8-9,14H,2,4-6H2,(H,15,16).
What are the key properties of N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide?
N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 289.15 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166778588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).