1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol

C14H18ClF3N2O — CID 62967189

IUPAC1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol
SMILESCC(O)c1ccc(N2CCN(CC(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C14H18ClF3N2O/c1-10(21)11-2-3-13(12(15)8-11)20-6-4-19(5-7-20)9-14(16,17)18/h2-3,8,10,21H,4-7,9H2,1H3
InChIKeyLNQDOORNNJUWSO-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.08
Rot. Bonds3

About 1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol

1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol (PubChem CID 62967189) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is 1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol
PubChem CID62967189
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol
SMILESCC(O)c1ccc(N2CCN(CC(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C14H18ClF3N2O/c1-10(21)11-2-3-13(12(15)8-11)20-6-4-19(5-7-20)9-14(16,17)18/h2-3,8,10,21H,4-7,9H2,1H3
InChIKeyLNQDOORNNJUWSO-UHFFFAOYSA-N
XLogP3.08
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol?
The IUPAC name of 1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol (CID 62967189) is 1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol.
What is the SMILES notation for 1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol?
The canonical SMILES for 1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol is CC(O)c1ccc(N2CCN(CC(F)(F)F)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol?
The InChIKey is LNQDOORNNJUWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O/c1-10(21)11-2-3-13(12(15)8-11)20-6-4-19(5-7-20)9-14(16,17)18/h2-3,8,10,21H,4-7,9H2,1H3.
What are the key properties of 1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol?
1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol has a molecular weight of 322.76 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanol is sourced from PubChem (CID 62967189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).