2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol

C18H20FNO3 — CID 42938180

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol
SMILESCC(NCC(O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20FNO3/c1-12(14-4-7-17-18(10-14)23-9-8-22-17)20-11-16(21)13-2-5-15(19)6-3-13/h2-7,10,12,16,20-21H,8-9,11H2,1H3
InChIKeyKHGCNQMTPBLQCQ-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.98
Rot. Bonds5

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol (PubChem CID 42938180) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol
PubChem CID42938180
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol
SMILESCC(NCC(O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20FNO3/c1-12(14-4-7-17-18(10-14)23-9-8-22-17)20-11-16(21)13-2-5-15(19)6-3-13/h2-7,10,12,16,20-21H,8-9,11H2,1H3
InChIKeyKHGCNQMTPBLQCQ-UHFFFAOYSA-N
XLogP2.98
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol
CID 60897392
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-methylbutan-1-ol
CID 66089700
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
(1S)-1-(4-fluorophenyl)-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 15983832
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43720112
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol
CID 103779715
2-[1-(dimethylamino)propan-2-ylamino]-1-(4-fluorophenyl)ethanol
CID 82937633
2-[1-(4-chlorophenyl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 60714730
1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81395922
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 78708992
1-(4-fluorophenyl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81410736

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol (CID 42938180) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol is CC(NCC(O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol?
The InChIKey is KHGCNQMTPBLQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-12(14-4-7-17-18(10-14)23-9-8-22-17)20-11-16(21)13-2-5-15(19)6-3-13/h2-7,10,12,16,20-21H,8-9,11H2,1H3.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol has a molecular weight of 317.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 42938180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).