(4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate

C19H15BrClF2NO3 — CID 30432865

IUPAC(4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(Br)cc1Cl)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H15BrClF2NO3/c20-12-1-4-17(15(21)9-12)27-19(26)11-5-7-24(8-6-11)18(25)14-3-2-13(22)10-16(14)23/h1-4,9-11H,5-8H2
InChIKeyQEPVYHIDJCUMSK-UHFFFAOYSA-N
MW458.69 g/mol
LogP4.84
Rot. Bonds3

About (4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate

(4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate (PubChem CID 30432865) has the molecular formula C19H15BrClF2NO3 and a molecular weight of 458.69 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
PubChem CID30432865
Molecular FormulaC19H15BrClF2NO3
Molecular Weight458.69 g/mol
Exact Mass456.99
IUPAC Name(4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(Br)cc1Cl)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H15BrClF2NO3/c20-12-1-4-17(15(21)9-12)27-19(26)11-5-7-24(8-6-11)18(25)14-3-2-13(22)10-16(14)23/h1-4,9-11H,5-8H2
InChIKeyQEPVYHIDJCUMSK-UHFFFAOYSA-N
XLogP4.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chlorophenyl) 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 16564103
(4-bromo-2-chlorophenyl) 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 55631445
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
N'-(cyclopropanecarbonyl)-1-(2,4-difluorobenzoyl)piperidine-4-carbohydrazide
CID 30457041
(5-chlorothiadiazol-4-yl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 31543415
butyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 91717484
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
(2-fluorophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 43029960
[4-(chloromethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63398395
(4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate
CID 55687990
N-(3-chloro-2-fluorophenyl)-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide
CID 30992722

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of (4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate (CID 30432865) is (4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate is O=C(Oc1ccc(Br)cc1Cl)C1CCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of (4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is QEPVYHIDJCUMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClF2NO3/c20-12-1-4-17(15(21)9-12)27-19(26)11-5-7-24(8-6-11)18(25)14-3-2-13(22)10-16(14)23/h1-4,9-11H,5-8H2.
What are the key properties of (4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
(4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 458.69 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 30432865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).