1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one

C14H17BrFNO — CID 79706009

IUPAC1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H17BrFNO/c1-10(18)5-14-3-2-4-17(14)9-11-6-12(15)8-13(16)7-11/h6-8,14H,2-5,9H2,1H3
InChIKeyTVXNCCWREZJRAT-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.53
Rot. Bonds4

About 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one

1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one (PubChem CID 79706009) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
PubChem CID79706009
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H17BrFNO/c1-10(18)5-14-3-2-4-17(14)9-11-6-12(15)8-13(16)7-11/h6-8,14H,2-5,9H2,1H3
InChIKeyTVXNCCWREZJRAT-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one (CID 79706009) is 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The InChIKey is TVXNCCWREZJRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-10(18)5-14-3-2-4-17(14)9-11-6-12(15)8-13(16)7-11/h6-8,14H,2-5,9H2,1H3.
What are the key properties of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one has a molecular weight of 314.20 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79706009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).