(2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone

C17H15ClF2N2O — CID 583519

IUPAC(2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H15ClF2N2O/c18-14-11-16(20)15(19)10-13(14)17(23)22-8-6-21(7-9-22)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyKREWGBOLQRQFJN-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.58
Rot. Bonds2

About (2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone

(2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 583519) has the molecular formula C17H15ClF2N2O and a molecular weight of 336.77 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID583519
Molecular FormulaC17H15ClF2N2O
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Name(2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H15ClF2N2O/c18-14-11-16(20)15(19)10-13(14)17(23)22-8-6-21(7-9-22)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyKREWGBOLQRQFJN-UHFFFAOYSA-N
XLogP3.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone (CID 583519) is (2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone is O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is KREWGBOLQRQFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N2O/c18-14-11-16(20)15(19)10-13(14)17(23)22-8-6-21(7-9-22)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2.
What are the key properties of (2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone?
(2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 336.77 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 583519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).