1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol

C24H40F2N2O2 — CID 143037085

IUPAC1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol
SMILESCCC1CN(CC(c2ccccc2)C2(O)CCCCCC2)CCN1.COC(C)(F)F
InChIInChI=1S/C21H34N2O.C3H6F2O/c1-2-19-16-23(15-14-22-19)17-20(18-10-6-5-7-11-18)21(24)12-8-3-4-9-13-21;1-3(4,5)6-2/h5-7,10-11,19-20,22,24H,2-4,8-9,12-17H2,1H3;1-2H3
InChIKeyYOBKSHAQRHDQOI-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.78
Rot. Bonds6

About 1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol

1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol (PubChem CID 143037085) has the molecular formula C24H40F2N2O2 and a molecular weight of 426.59 g/mol. Its IUPAC name is 1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol
PubChem CID143037085
Molecular FormulaC24H40F2N2O2
Molecular Weight426.59 g/mol
Exact Mass426.31
IUPAC Name1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol
SMILESCCC1CN(CC(c2ccccc2)C2(O)CCCCCC2)CCN1.COC(C)(F)F
InChIInChI=1S/C21H34N2O.C3H6F2O/c1-2-19-16-23(15-14-22-19)17-20(18-10-6-5-7-11-18)21(24)12-8-3-4-9-13-21;1-3(4,5)6-2/h5-7,10-11,19-20,22,24H,2-4,8-9,12-17H2,1H3;1-2H3
InChIKeyYOBKSHAQRHDQOI-UHFFFAOYSA-N
XLogP4.78
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol?
The IUPAC name of 1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol (CID 143037085) is 1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol.
What is the SMILES notation for 1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol?
The canonical SMILES for 1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol is CCC1CN(CC(c2ccccc2)C2(O)CCCCCC2)CCN1.COC(C)(F)F.
What is the InChIKey of 1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol?
The InChIKey is YOBKSHAQRHDQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O.C3H6F2O/c1-2-19-16-23(15-14-22-19)17-20(18-10-6-5-7-11-18)21(24)12-8-3-4-9-13-21;1-3(4,5)6-2/h5-7,10-11,19-20,22,24H,2-4,8-9,12-17H2,1H3;1-2H3.
What are the key properties of 1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol?
1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol has a molecular weight of 426.59 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-methoxyethane;1-[2-(3-ethylpiperazin-1-yl)-1-phenylethyl]cycloheptan-1-ol is sourced from PubChem (CID 143037085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).