1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol

C20H29F3N2O2 — CID 130336162

IUPAC1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol
SMILESCC(O)NC1CCCNC1COC1CCC(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C20H29F3N2O2/c1-12(26)25-17-3-2-10-24-18(17)11-27-14-6-4-13(5-7-14)19-15(21)8-9-16(22)20(19)23/h8-9,12-14,17-18,24-26H,2-7,10-11H2,1H3
InChIKeyRMWGDCWKWJKIOQ-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.20
Rot. Bonds6

About 1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol

1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol (PubChem CID 130336162) has the molecular formula C20H29F3N2O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol.

Molecular Properties

Compound Name1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol
PubChem CID130336162
Molecular FormulaC20H29F3N2O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Name1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol
SMILESCC(O)NC1CCCNC1COC1CCC(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C20H29F3N2O2/c1-12(26)25-17-3-2-10-24-18(17)11-27-14-6-4-13(5-7-14)19-15(21)8-9-16(22)20(19)23/h8-9,12-14,17-18,24-26H,2-7,10-11H2,1H3
InChIKeyRMWGDCWKWJKIOQ-UHFFFAOYSA-N
XLogP3.20
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol?
The IUPAC name of 1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol (CID 130336162) is 1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol.
What is the SMILES notation for 1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol?
The canonical SMILES for 1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol is CC(O)NC1CCCNC1COC1CCC(c2c(F)ccc(F)c2F)CC1.
What is the InChIKey of 1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol?
The InChIKey is RMWGDCWKWJKIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O2/c1-12(26)25-17-3-2-10-24-18(17)11-27-14-6-4-13(5-7-14)19-15(21)8-9-16(22)20(19)23/h8-9,12-14,17-18,24-26H,2-7,10-11H2,1H3.
What are the key properties of 1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol?
1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol has a molecular weight of 386.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]amino]ethanol is sourced from PubChem (CID 130336162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).