(3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride

C13H23ClF4N2O — CID 156774356

IUPAC(3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride
SMILESCl.FC(F)OC[C@@H]1CN(CC2CCC(F)(F)CC2)CCN1
InChIInChI=1S/C13H22F4N2O.ClH/c14-12(15)20-9-11-8-19(6-5-18-11)7-10-1-3-13(16,17)4-2-10;/h10-12,18H,1-9H2;1H/t11-;/m0./s1
InChIKeyHILXZAFMUJNXJS-MERQFXBCSA-N
MW334.79 g/mol
LogP2.75
Rot. Bonds5

About (3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride

(3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride (PubChem CID 156774356) has the molecular formula C13H23ClF4N2O and a molecular weight of 334.79 g/mol. Its IUPAC name is (3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride
PubChem CID156774356
Molecular FormulaC13H23ClF4N2O
Molecular Weight334.79 g/mol
Exact Mass334.14
IUPAC Name(3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride
SMILESCl.FC(F)OC[C@@H]1CN(CC2CCC(F)(F)CC2)CCN1
InChIInChI=1S/C13H22F4N2O.ClH/c14-12(15)20-9-11-8-19(6-5-18-11)7-10-1-3-13(16,17)4-2-10;/h10-12,18H,1-9H2;1H/t11-;/m0./s1
InChIKeyHILXZAFMUJNXJS-MERQFXBCSA-N
XLogP2.75
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride?
The IUPAC name of (3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride (CID 156774356) is (3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride.
What is the SMILES notation for (3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride?
The canonical SMILES for (3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride is Cl.FC(F)OC[C@@H]1CN(CC2CCC(F)(F)CC2)CCN1.
What is the InChIKey of (3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride?
The InChIKey is HILXZAFMUJNXJS-MERQFXBCSA-N. The full InChI is InChI=1S/C13H22F4N2O.ClH/c14-12(15)20-9-11-8-19(6-5-18-11)7-10-1-3-13(16,17)4-2-10;/h10-12,18H,1-9H2;1H/t11-;/m0./s1.
What are the key properties of (3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride?
(3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride has a molecular weight of 334.79 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethoxymethyl)piperazine;hydrochloride is sourced from PubChem (CID 156774356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).