4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid)

C23H32F6N2O5 — CID 154884418

IUPAC4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCCCN1CCN(CC2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H30N2O.2C2HF3O2/c22-14-4-3-9-20-10-12-21(13-11-20)16-17-7-8-18-5-1-2-6-19(18)15-17;2*3-2(4,5)1(6)7/h1-2,5-6,17,22H,3-4,7-16H2;2*(H,6,7)
InChIKeyCLDQSLSSBKFYAS-UHFFFAOYSA-N
MW530.51 g/mol
LogP3.45
Rot. Bonds6

About 4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid)

4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154884418) has the molecular formula C23H32F6N2O5 and a molecular weight of 530.51 g/mol. Its IUPAC name is 4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154884418
Molecular FormulaC23H32F6N2O5
Molecular Weight530.51 g/mol
Exact Mass530.22
IUPAC Name4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCCCN1CCN(CC2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H30N2O.2C2HF3O2/c22-14-4-3-9-20-10-12-21(13-11-20)16-17-7-8-18-5-1-2-6-19(18)15-17;2*3-2(4,5)1(6)7/h1-2,5-6,17,22H,3-4,7-16H2;2*(H,6,7)
InChIKeyCLDQSLSSBKFYAS-UHFFFAOYSA-N
XLogP3.45
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid) (CID 154884418) is 4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCCCN1CCN(CC2CCc3ccccc3C2)CC1.
What is the InChIKey of 4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CLDQSLSSBKFYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O.2C2HF3O2/c22-14-4-3-9-20-10-12-21(13-11-20)16-17-7-8-18-5-1-2-6-19(18)15-17;2*3-2(4,5)1(6)7/h1-2,5-6,17,22H,3-4,7-16H2;2*(H,6,7).
What are the key properties of 4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid)?
4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154884418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).