1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol

C13H18F3NO2 — CID 103782967

IUPAC1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol
SMILESCOc1cccc(C(O)CNC(C)CC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-9(7-13(14,15)16)17-8-12(18)10-4-3-5-11(6-10)19-2/h3-6,9,12,17-18H,7-8H2,1-2H3
InChIKeyLSPLNASNFDQNLI-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.66
Rot. Bonds6

About 1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol

1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol (PubChem CID 103782967) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol
PubChem CID103782967
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol
SMILESCOc1cccc(C(O)CNC(C)CC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-9(7-13(14,15)16)17-8-12(18)10-4-3-5-11(6-10)19-2/h3-6,9,12,17-18H,7-8H2,1-2H3
InChIKeyLSPLNASNFDQNLI-UHFFFAOYSA-N
XLogP2.66
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxyphenyl)-2-(pentan-2-ylamino)ethanol
CID 78967072
1-(3-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)ethanol
CID 78966811
4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]pentan-1-ol
CID 81135224
2-[4-(dimethylamino)butan-2-ylamino]-1-(3-methoxyphenyl)ethanol
CID 81134021
1-(3-methoxyphenyl)-2-(1-pyrrolidin-1-ylpropan-2-ylamino)ethanol
CID 78966951
1-(3-methoxyphenyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]ethanol
CID 81347397
2-[1-(2-fluorophenyl)ethylamino]-1-(3-methoxyphenyl)ethanol
CID 78966130
2-[1-(4-chlorophenyl)ethylamino]-1-(3-methoxyphenyl)ethanol
CID 78966129
1-(3-methoxyphenyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]ethanol
CID 78966774
2-[(2-hydroxy-1-phenylethyl)amino]-1-(3-methoxyphenyl)ethanol
CID 81134314
3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol
CID 104628168
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea
CID 111483054

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol?
The IUPAC name of 1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol (CID 103782967) is 1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol is COc1cccc(C(O)CNC(C)CC(F)(F)F)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol?
The InChIKey is LSPLNASNFDQNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-9(7-13(14,15)16)17-8-12(18)10-4-3-5-11(6-10)19-2/h3-6,9,12,17-18H,7-8H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol?
1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol has a molecular weight of 277.29 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol is sourced from PubChem (CID 103782967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).