(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide

C9H17F2N3O — CID 164640952

IUPAC(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide
SMILESCC[C@H]1CN(C(N)=O)CCN1CC(F)F
InChIInChI=1S/C9H17F2N3O/c1-2-7-5-14(9(12)15)4-3-13(7)6-8(10)11/h7-8H,2-6H2,1H3,(H2,12,15)/t7-/m0/s1
InChIKeyIDQSKUQWIIRNNH-ZETCQYMHSA-N
MW221.25 g/mol
LogP0.73
Rot. Bonds3

About (3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide

(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide (PubChem CID 164640952) has the molecular formula C9H17F2N3O and a molecular weight of 221.25 g/mol. Its IUPAC name is (3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide
PubChem CID164640952
Molecular FormulaC9H17F2N3O
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC Name(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide
SMILESCC[C@H]1CN(C(N)=O)CCN1CC(F)F
InChIInChI=1S/C9H17F2N3O/c1-2-7-5-14(9(12)15)4-3-13(7)6-8(10)11/h7-8H,2-6H2,1H3,(H2,12,15)/t7-/m0/s1
InChIKeyIDQSKUQWIIRNNH-ZETCQYMHSA-N
XLogP0.73
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide (CID 164640952) is (3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide is CC[C@H]1CN(C(N)=O)CCN1CC(F)F.
What is the InChIKey of (3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide?
The InChIKey is IDQSKUQWIIRNNH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17F2N3O/c1-2-7-5-14(9(12)15)4-3-13(7)6-8(10)11/h7-8H,2-6H2,1H3,(H2,12,15)/t7-/m0/s1.
What are the key properties of (3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide?
(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide has a molecular weight of 221.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,2-difluoroethyl)-3-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 164640952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).