(2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone

C14H17BrFNO — CID 62734387

IUPAC(2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1ccc(F)cc1Br
InChIInChI=1S/C14H17BrFNO/c1-9(2)13-4-3-7-17(13)14(18)11-6-5-10(16)8-12(11)15/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyIBQNKUVTZUBBFE-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.85
Rot. Bonds2

About (2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone

(2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 62734387) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID62734387
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name(2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1ccc(F)cc1Br
InChIInChI=1S/C14H17BrFNO/c1-9(2)13-4-3-7-17(13)14(18)11-6-5-10(16)8-12(11)15/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyIBQNKUVTZUBBFE-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5-fluoro-2-hydroxyphenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 113281661
(2-bromo-5-chlorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 113230336
(2-bromo-4-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484404
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119468080
(2-bromo-4-fluorophenyl)-[2-(oxolan-2-yl)pyrrolidin-1-yl]methanone
CID 122140221
(2-bromo-4-fluorophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 55168737
(2-bromo-4-fluorophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871773
[2-(1-aminoethyl)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone;hydrochloride
CID 119436502
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-4-fluorophenyl)methanone
CID 103441258
(2-amino-3-fluoro-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 105386742
(2-bromo-4-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430549
(2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 103754939

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone (CID 62734387) is (2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCCN1C(=O)c1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is IBQNKUVTZUBBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-9(2)13-4-3-7-17(13)14(18)11-6-5-10(16)8-12(11)15/h5-6,8-9,13H,3-4,7H2,1-2H3.
What are the key properties of (2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
(2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 314.20 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 62734387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).