3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol

C18H28F2N2O3 — CID 174964583

IUPAC3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol
SMILESCN1CCN(c2ccc(OC(C)(C)C(C)(C)O)cc2OC(F)F)CC1
InChIInChI=1S/C18H28F2N2O3/c1-17(2,23)18(3,4)25-13-6-7-14(15(12-13)24-16(19)20)22-10-8-21(5)9-11-22/h6-7,12,16,23H,8-11H2,1-5H3
InChIKeyPWYNVGKXXCNMDX-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.97
Rot. Bonds6

About 3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol

3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol (PubChem CID 174964583) has the molecular formula C18H28F2N2O3 and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol
PubChem CID174964583
Molecular FormulaC18H28F2N2O3
Molecular Weight358.43 g/mol
Exact Mass358.21
IUPAC Name3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol
SMILESCN1CCN(c2ccc(OC(C)(C)C(C)(C)O)cc2OC(F)F)CC1
InChIInChI=1S/C18H28F2N2O3/c1-17(2,23)18(3,4)25-13-6-7-14(15(12-13)24-16(19)20)22-10-8-21(5)9-11-22/h6-7,12,16,23H,8-11H2,1-5H3
InChIKeyPWYNVGKXXCNMDX-UHFFFAOYSA-N
XLogP2.97
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]boronic acid
CID 150926385
5-(difluoromethoxy)-N-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 22082970
1-methyl-4-[2-(trifluoromethoxy)phenyl]piperazine
CID 167238583
3-(difluoromethoxy)-4-morpholin-4-ylaniline
CID 90104676
4-(difluoromethoxy)-3-methoxy-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 24535249
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 52987825
1-(4-methoxy-2-methylphenyl)-4-methylpiperazine
CID 21363831
2-(difluoromethoxy)-4-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 119045852
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 131676341
1-[2-fluoro-4-(3-methoxypropoxy)phenyl]-4-methylpiperazine
CID 143046254
2-[4-(difluoromethoxy)anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43217887
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol (CID 174964583) is 3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol is CN1CCN(c2ccc(OC(C)(C)C(C)(C)O)cc2OC(F)F)CC1.
What is the InChIKey of 3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol?
The InChIKey is PWYNVGKXXCNMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O3/c1-17(2,23)18(3,4)25-13-6-7-14(15(12-13)24-16(19)20)22-10-8-21(5)9-11-22/h6-7,12,16,23H,8-11H2,1-5H3.
What are the key properties of 3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol?
3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol has a molecular weight of 358.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenoxy]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 174964583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).