(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone

C11H10BrF2NO — CID 80677225

IUPAC(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1CCC(Br)C1
InChIInChI=1S/C11H10BrF2NO/c12-7-3-4-15(6-7)11(16)9-2-1-8(13)5-10(9)14/h1-2,5,7H,3-4,6H2
InChIKeyTUGVANSOCQIRGP-UHFFFAOYSA-N
MW290.11 g/mol
LogP2.57
Rot. Bonds1

About (3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone

(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone (PubChem CID 80677225) has the molecular formula C11H10BrF2NO and a molecular weight of 290.11 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
PubChem CID80677225
Molecular FormulaC11H10BrF2NO
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1CCC(Br)C1
InChIInChI=1S/C11H10BrF2NO/c12-7-3-4-15(6-7)11(16)9-2-1-8(13)5-10(9)14/h1-2,5,7H,3-4,6H2
InChIKeyTUGVANSOCQIRGP-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 52.57
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-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
(2,4-difluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 68625081
[4-(chloromethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63398395
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
N'-(cyclopropanecarbonyl)-1-(2,4-difluorobenzoyl)piperidine-4-carbohydrazide
CID 30457041
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,4-difluorophenyl)methanone
CID 45147487
(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102962015
(2,4-difluorophenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585099
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone
CID 90584821
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
[4-(1-aminoethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63595679

Frequently Asked Questions

What is the IUPAC name of (3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone (CID 80677225) is (3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone is O=C(c1ccc(F)cc1F)N1CCC(Br)C1.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone?
The InChIKey is TUGVANSOCQIRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO/c12-7-3-4-15(6-7)11(16)9-2-1-8(13)5-10(9)14/h1-2,5,7H,3-4,6H2.
What are the key properties of (3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone?
(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone has a molecular weight of 290.11 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 80677225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).