[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

C18H13ClF4N2O2 — CID 108536978

IUPAC[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H13ClF4N2O2/c19-11-2-1-3-12(20)14(11)18(27)25-8-6-24(7-9-25)17(26)10-4-5-13(21)16(23)15(10)22/h1-5H,6-9H2
InChIKeyQNEHCOAQTVNRSG-UHFFFAOYSA-N
MW400.76 g/mol
LogP3.49
Rot. Bonds2

About [4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 108536978) has the molecular formula C18H13ClF4N2O2 and a molecular weight of 400.76 g/mol. Its IUPAC name is [4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID108536978
Molecular FormulaC18H13ClF4N2O2
Molecular Weight400.76 g/mol
Exact Mass400.06
IUPAC Name[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H13ClF4N2O2/c19-11-2-1-3-12(20)14(11)18(27)25-8-6-24(7-9-25)17(26)10-4-5-13(21)16(23)15(10)22/h1-5H,6-9H2
InChIKeyQNEHCOAQTVNRSG-UHFFFAOYSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.76
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108536557
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
(2-chloro-6-fluorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 139023381
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723
(4-tert-butylpiperazin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 113074834
2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119307920
(2-chloro-6-fluorophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707486
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 108537079
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
(2-chloro-6-fluorophenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 36944785
(2-chloro-6-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38167847

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 108536978) is [4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is QNEHCOAQTVNRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N2O2/c19-11-2-1-3-12(20)14(11)18(27)25-8-6-24(7-9-25)17(26)10-4-5-13(21)16(23)15(10)22/h1-5H,6-9H2.
What are the key properties of [4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 400.76 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 108536978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).