(4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone

C12H12BrClFNO — CID 106764011

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone
SMILESCC1(C(=O)c2ccc(Br)c(Cl)c2F)CCCN1
InChIInChI=1S/C12H12BrClFNO/c1-12(5-2-6-16-12)11(17)7-3-4-8(13)9(14)10(7)15/h3-4,16H,2,5-6H2,1H3
InChIKeyOGAUEXNMFKYDSY-UHFFFAOYSA-N
MW320.59 g/mol
LogP3.57
Rot. Bonds2

About (4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone

(4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone (PubChem CID 106764011) has the molecular formula C12H12BrClFNO and a molecular weight of 320.59 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone
PubChem CID106764011
Molecular FormulaC12H12BrClFNO
Molecular Weight320.59 g/mol
Exact Mass318.98
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone
SMILESCC1(C(=O)c2ccc(Br)c(Cl)c2F)CCCN1
InChIInChI=1S/C12H12BrClFNO/c1-12(5-2-6-16-12)11(17)7-3-4-8(13)9(14)10(7)15/h3-4,16H,2,5-6H2,1H3
InChIKeyOGAUEXNMFKYDSY-UHFFFAOYSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.59
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-Bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 59744952
(3-Chloro-4-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 82494738
(4-Bromo-3-chloro-5-fluorophenyl)-[3-(2-iodoethyl)pyrrolidin-3-yl]methanone
CID 89929319
(4-Bromo-2-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 174525460
(4-Bromo-2,5-difluorophenyl)-pyrrolidin-2-ylmethanone
CID 64867682
(5-Chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 82494739
2-Amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone
CID 84807929
1-(5-Bromo-4-chloro-2-fluorophenyl)-2-(methylamino)ethanone
CID 84811944
1-(4-Bromo-5-chloro-2-fluorophenyl)-2-(methylamino)ethanone
CID 84811945
2-Amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one
CID 84811953
(4-Bromo-5-chloro-2-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 105398449
(4-Bromo-5-chloro-2-fluorophenyl)-piperidin-4-ylmethanone
CID 105398450

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone (CID 106764011) is (4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone is CC1(C(=O)c2ccc(Br)c(Cl)c2F)CCCN1.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone?
The InChIKey is OGAUEXNMFKYDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO/c1-12(5-2-6-16-12)11(17)7-3-4-8(13)9(14)10(7)15/h3-4,16H,2,5-6H2,1H3.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone?
(4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone has a molecular weight of 320.59 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 106764011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).