(4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone

C14H16BrClFNO — CID 59744952

IUPAC(4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)c2cc(F)c(Br)c(Cl)c2)CCNC1
InChIInChI=1S/C14H16BrClFNO/c1-2-3-14(4-5-18-8-14)13(19)9-6-10(16)12(15)11(17)7-9/h6-7,18H,2-5,8H2,1H3
InChIKeyPYAZXWUFAFEQPI-UHFFFAOYSA-N
MW348.64 g/mol
LogP4.20
Rot. Bonds4

About (4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone

(4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone (PubChem CID 59744952) has the molecular formula C14H16BrClFNO and a molecular weight of 348.64 g/mol. Its IUPAC name is (4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone
PubChem CID59744952
Molecular FormulaC14H16BrClFNO
Molecular Weight348.64 g/mol
Exact Mass347.01
IUPAC Name(4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)c2cc(F)c(Br)c(Cl)c2)CCNC1
InChIInChI=1S/C14H16BrClFNO/c1-2-3-14(4-5-18-8-14)13(19)9-6-10(16)12(15)11(17)7-9/h6-7,18H,2-5,8H2,1H3
InChIKeyPYAZXWUFAFEQPI-UHFFFAOYSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.64
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone?
The IUPAC name of (4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone (CID 59744952) is (4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone?
The canonical SMILES for (4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone is CCCC1(C(=O)c2cc(F)c(Br)c(Cl)c2)CCNC1.
What is the InChIKey of (4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone?
The InChIKey is PYAZXWUFAFEQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFNO/c1-2-3-14(4-5-18-8-14)13(19)9-6-10(16)12(15)11(17)7-9/h6-7,18H,2-5,8H2,1H3.
What are the key properties of (4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone?
(4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone has a molecular weight of 348.64 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-5-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 59744952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).