[4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone

C18H18F2N2O2 — CID 119577253

IUPAC[4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Oc3ccc(F)cc3F)cc2)CCN1
InChIInChI=1S/C18H18F2N2O2/c1-12-11-22(9-8-21-12)18(23)13-2-5-15(6-3-13)24-17-7-4-14(19)10-16(17)20/h2-7,10,12,21H,8-9,11H2,1H3
InChIKeyNYGBTMXWGISGED-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.19
Rot. Bonds3

About [4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone

[4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone (PubChem CID 119577253) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is [4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone
PubChem CID119577253
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name[4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Oc3ccc(F)cc3F)cc2)CCN1
InChIInChI=1S/C18H18F2N2O2/c1-12-11-22(9-8-21-12)18(23)13-2-5-15(6-3-13)24-17-7-4-14(19)10-16(17)20/h2-7,10,12,21H,8-9,11H2,1H3
InChIKeyNYGBTMXWGISGED-UHFFFAOYSA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976
[4-(2,4-difluorophenoxy)phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 95623125
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2,4-difluorophenoxy)phenyl]methanone
CID 120659467
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579485
(3R)-4-[4-(2,4-difluorophenoxy)benzoyl]-3-methyl-1,4-diazepan-2-one
CID 124620018
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119579326
[4-(2,4-difluorophenoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645123
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone (CID 119577253) is [4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(Oc3ccc(F)cc3F)cc2)CCN1.
What is the InChIKey of [4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone?
The InChIKey is NYGBTMXWGISGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c1-12-11-22(9-8-21-12)18(23)13-2-5-15(6-3-13)24-17-7-4-14(19)10-16(17)20/h2-7,10,12,21H,8-9,11H2,1H3.
What are the key properties of [4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone?
[4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone has a molecular weight of 332.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119577253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).