[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone

C12H12BrClFNO — CID 82880080

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(CBr)C1
InChIInChI=1S/C12H12BrClFNO/c13-6-8-3-4-16(7-8)12(17)9-1-2-11(15)10(14)5-9/h1-2,5,8H,3-4,6-7H2
InChIKeyVEIVJEBIZDXQEL-UHFFFAOYSA-N
MW320.59 g/mol
LogP3.34
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone (PubChem CID 82880080) has the molecular formula C12H12BrClFNO and a molecular weight of 320.59 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
PubChem CID82880080
Molecular FormulaC12H12BrClFNO
Molecular Weight320.59 g/mol
Exact Mass318.98
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(CBr)C1
InChIInChI=1S/C12H12BrClFNO/c13-6-8-3-4-16(7-8)12(17)9-1-2-11(15)10(14)5-9/h1-2,5,8H,3-4,6-7H2
InChIKeyVEIVJEBIZDXQEL-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.59
LogP ≤ 53.34
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]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
2-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82875827
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 114801684
1-(3-chloro-4-fluorobenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 91784718
[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 80667434
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046
(3-amino-4-methylpiperidin-1-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82879192
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 70783009
[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 80668330
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone (CID 82880080) is [3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The InChIKey is VEIVJEBIZDXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO/c13-6-8-3-4-16(7-8)12(17)9-1-2-11(15)10(14)5-9/h1-2,5,8H,3-4,6-7H2.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone has a molecular weight of 320.59 g/mol, XLogP of 3.34, 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]-(3-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 82880080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).