4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol

C18H28F2N2O — CID 54074442

IUPAC4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol
SMILESC[C@H](CN1CCN(CC(F)(F)CCCO)CC1)c1ccccc1
InChIInChI=1S/C18H28F2N2O/c1-16(17-6-3-2-4-7-17)14-21-9-11-22(12-10-21)15-18(19,20)8-5-13-23/h2-4,6-7,16,23H,5,8-15H2,1H3/t16-/m1/s1
InChIKeyMIRVARYJSGRWIL-MRXNPFEDSA-N
MW326.43 g/mol
LogP2.82
Rot. Bonds8

About 4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol

4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol (PubChem CID 54074442) has the molecular formula C18H28F2N2O and a molecular weight of 326.43 g/mol. Its IUPAC name is 4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol.

Molecular Properties

Compound Name4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol
PubChem CID54074442
Molecular FormulaC18H28F2N2O
Molecular Weight326.43 g/mol
Exact Mass326.22
IUPAC Name4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol
SMILESC[C@H](CN1CCN(CC(F)(F)CCCO)CC1)c1ccccc1
InChIInChI=1S/C18H28F2N2O/c1-16(17-6-3-2-4-7-17)14-21-9-11-22(12-10-21)15-18(19,20)8-5-13-23/h2-4,6-7,16,23H,5,8-15H2,1H3/t16-/m1/s1
InChIKeyMIRVARYJSGRWIL-MRXNPFEDSA-N
XLogP2.82
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol?
The IUPAC name of 4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol (CID 54074442) is 4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol.
What is the SMILES notation for 4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol?
The canonical SMILES for 4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol is C[C@H](CN1CCN(CC(F)(F)CCCO)CC1)c1ccccc1.
What is the InChIKey of 4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol?
The InChIKey is MIRVARYJSGRWIL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28F2N2O/c1-16(17-6-3-2-4-7-17)14-21-9-11-22(12-10-21)15-18(19,20)8-5-13-23/h2-4,6-7,16,23H,5,8-15H2,1H3/t16-/m1/s1.
What are the key properties of 4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol?
4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol has a molecular weight of 326.43 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-5-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]pentan-1-ol is sourced from PubChem (CID 54074442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).