[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone

C12H12BrF2NO — CID 80667046

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1F)N1CCC(CBr)C1
InChIInChI=1S/C12H12BrF2NO/c13-6-8-3-4-16(7-8)12(17)10-5-9(14)1-2-11(10)15/h1-2,5,8H,3-4,6-7H2
InChIKeyMPKNFPBNVLWVKD-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.82
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone (PubChem CID 80667046) has the molecular formula C12H12BrF2NO and a molecular weight of 304.13 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
PubChem CID80667046
Molecular FormulaC12H12BrF2NO
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1F)N1CCC(CBr)C1
InChIInChI=1S/C12H12BrF2NO/c13-6-8-3-4-16(7-8)12(17)10-5-9(14)1-2-11(10)15/h1-2,5,8H,3-4,6-7H2
InChIKeyMPKNFPBNVLWVKD-UHFFFAOYSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.82
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-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 80667822
(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102962015
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 80660098
(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396090
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
(2,5-difluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543787
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102961379
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone (CID 80667046) is [3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone is O=C(c1cc(F)ccc1F)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone?
The InChIKey is MPKNFPBNVLWVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO/c13-6-8-3-4-16(7-8)12(17)10-5-9(14)1-2-11(10)15/h1-2,5,8H,3-4,6-7H2.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone has a molecular weight of 304.13 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 80667046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).