1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate

C11H20F2N2O3 — CID 118500410

IUPAC1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate
SMILESCCOCC1CN(C(=O)OC(C)(F)F)CCN1C
InChIInChI=1S/C11H20F2N2O3/c1-4-17-8-9-7-15(6-5-14(9)3)10(16)18-11(2,12)13/h9H,4-8H2,1-3H3
InChIKeyKXMSIKJSGZXIDF-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.39
Rot. Bonds4

About 1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate

1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate (PubChem CID 118500410) has the molecular formula C11H20F2N2O3 and a molecular weight of 266.29 g/mol. Its IUPAC name is 1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate
PubChem CID118500410
Molecular FormulaC11H20F2N2O3
Molecular Weight266.29 g/mol
Exact Mass266.14
IUPAC Name1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate
SMILESCCOCC1CN(C(=O)OC(C)(F)F)CCN1C
InChIInChI=1S/C11H20F2N2O3/c1-4-17-8-9-7-15(6-5-14(9)3)10(16)18-11(2,12)13/h9H,4-8H2,1-3H3
InChIKeyKXMSIKJSGZXIDF-UHFFFAOYSA-N
XLogP1.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Diethylaminoethyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 515548
2-[Ethyl(2,2,2-trifluoroethyl)amino]ethyl 4-methylpiperazine-1-carboxylate
CID 515565
2-fluoroethyl (3S,5R)-4-ethyl-3,5-dimethylpiperazine-1-carboxylate
CID 132313021
2,2,2-Trifluoroethyl 2-[(morpholin-4-yl)methyl]pyrrolidine-1-carboxylate
CID 54593150
Tert-butyl 5-(aminomethyl)-2-(trifluoromethyl)morpholine-4-carboxylate
CID 155973732
2-Diethylaminoethyl 4-isopropylpiperazine-1-carboxylate
CID 515543
2-(Diisopropylamino)ethyl 4-methylpiperazine-1-carboxylate
CID 515559
2-diethylaminoethyl (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate
CID 515604
[4-(1,3-Difluoropropan-2-yl)morpholin-2-yl]-methylcarbamic acid
CID 67501103
Trifluoromethyl 9-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 71263353
Butyl 2-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 88060248
propan-2-yl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 89774308

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate?
The IUPAC name of 1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate (CID 118500410) is 1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate.
What is the SMILES notation for 1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate?
The canonical SMILES for 1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate is CCOCC1CN(C(=O)OC(C)(F)F)CCN1C.
What is the InChIKey of 1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate?
The InChIKey is KXMSIKJSGZXIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O3/c1-4-17-8-9-7-15(6-5-14(9)3)10(16)18-11(2,12)13/h9H,4-8H2,1-3H3.
What are the key properties of 1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate?
1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118500410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).