2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol

C18H27F3N2O — CID 111750561

IUPAC2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(CCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H27F3N2O/c1-2-17(14-24)23-12-10-22(11-13-23)9-3-4-15-5-7-16(8-6-15)18(19,20)21/h5-8,17,24H,2-4,9-14H2,1H3
InChIKeySKXMPWIATSOCKP-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.03
Rot. Bonds7

About 2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol

2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol (PubChem CID 111750561) has the molecular formula C18H27F3N2O and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol
PubChem CID111750561
Molecular FormulaC18H27F3N2O
Molecular Weight344.42 g/mol
Exact Mass344.21
IUPAC Name2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(CCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H27F3N2O/c1-2-17(14-24)23-12-10-22(11-13-23)9-3-4-15-5-7-16(8-6-15)18(19,20)21/h5-8,17,24H,2-4,9-14H2,1H3
InChIKeySKXMPWIATSOCKP-UHFFFAOYSA-N
XLogP3.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol?
The IUPAC name of 2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol (CID 111750561) is 2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol.
What is the SMILES notation for 2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol?
The canonical SMILES for 2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol is CCC(CO)N1CCN(CCCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol?
The InChIKey is SKXMPWIATSOCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O/c1-2-17(14-24)23-12-10-22(11-13-23)9-3-4-15-5-7-16(8-6-15)18(19,20)21/h5-8,17,24H,2-4,9-14H2,1H3.
What are the key properties of 2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol?
2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol has a molecular weight of 344.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 111750561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).