(4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone

C13H15BrFNO — CID 112697956

IUPAC(4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C13H15BrFNO/c1-2-9-5-6-16(8-9)13(17)10-3-4-11(14)12(15)7-10/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyIHDHVRSJIIACPP-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.46
Rot. Bonds2

About (4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone

(4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone (PubChem CID 112697956) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
PubChem CID112697956
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name(4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C13H15BrFNO/c1-2-9-5-6-16(8-9)13(17)10-3-4-11(14)12(15)7-10/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyIHDHVRSJIIACPP-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
(3-ethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115686935
1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427265
(3-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 55158690
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119934528
4-(3-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 112698154
(4-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63188938
3-azabicyclo[3.1.0]hexan-3-yl-(4-bromo-3-fluorophenyl)methanone
CID 162788159
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112705975
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313
(4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932972

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone (CID 112697956) is (4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone is CCC1CCN(C(=O)c2ccc(Br)c(F)c2)C1.
What is the InChIKey of (4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The InChIKey is IHDHVRSJIIACPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-2-9-5-6-16(8-9)13(17)10-3-4-11(14)12(15)7-10/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of (4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
(4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone has a molecular weight of 300.17 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 112697956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).