3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol

C12H14Cl2F3N3O — CID 2738581

IUPAC3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1CCN(c2c(Cl)cncc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C12H14Cl2F3N3O/c13-8-5-18-6-9(14)11(8)20-3-1-19(2-4-20)7-10(21)12(15,16)17/h5-6,10,21H,1-4,7H2
InChIKeyNOYVNTMPAIAKNS-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.43
Rot. Bonds3

About 3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol

3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 2738581) has the molecular formula C12H14Cl2F3N3O and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID2738581
Molecular FormulaC12H14Cl2F3N3O
Molecular Weight344.16 g/mol
Exact Mass343.05
IUPAC Name3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1CCN(c2c(Cl)cncc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C12H14Cl2F3N3O/c13-8-5-18-6-9(14)11(8)20-3-1-19(2-4-20)7-10(21)12(15,16)17/h5-6,10,21H,1-4,7H2
InChIKeyNOYVNTMPAIAKNS-UHFFFAOYSA-N
XLogP2.43
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 2738581) is 3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol is OC(CN1CCN(c2c(Cl)cncc2Cl)CC1)C(F)(F)F.
What is the InChIKey of 3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is NOYVNTMPAIAKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2F3N3O/c13-8-5-18-6-9(14)11(8)20-3-1-19(2-4-20)7-10(21)12(15,16)17/h5-6,10,21H,1-4,7H2.
What are the key properties of 3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 344.16 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 2738581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).