[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone

C14H17BrFNO — CID 114801515

IUPAC[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(CCBr)C2)c(F)c1
InChIInChI=1S/C14H17BrFNO/c1-10-2-3-12(13(16)8-10)14(18)17-7-5-11(9-17)4-6-15/h2-3,8,11H,4-7,9H2,1H3
InChIKeyVFBYRTNANQVZBJ-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.38
Rot. Bonds3

About [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone

[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 114801515) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID114801515
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(CCBr)C2)c(F)c1
InChIInChI=1S/C14H17BrFNO/c1-10-2-3-12(13(16)8-10)14(18)17-7-5-11(9-17)4-6-15/h2-3,8,11H,4-7,9H2,1H3
InChIKeyVFBYRTNANQVZBJ-UHFFFAOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549
1-(2-fluoro-4-methylbenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 91795304
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 114801630
(2-fluoro-4-methylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397919
(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79810538
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone
CID 114801576
(2-fluoro-4-methylphenyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 79783331
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186874
(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112623690
(2-fluoro-5-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62509275

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone (CID 114801515) is [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC(CCBr)C2)c(F)c1.
What is the InChIKey of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is VFBYRTNANQVZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-10-2-3-12(13(16)8-10)14(18)17-7-5-11(9-17)4-6-15/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone?
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 314.20 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 114801515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).