2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid

C22H28F3NO6 — CID 23622768

IUPAC2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCO.COc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H16F3NO.C10H12O5/c1-9(16-5-6-17)7-10-3-2-4-11(8-10)12(13,14)15;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h2-4,8-9,16-17H,5-7H2,1H3;4-5H,1-3H3,(H,11,12)
InChIKeyKGVMMDWCVNXVRR-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.63
Rot. Bonds9

About 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid

2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid (PubChem CID 23622768) has the molecular formula C22H28F3NO6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid
PubChem CID23622768
Molecular FormulaC22H28F3NO6
Molecular Weight459.46 g/mol
Exact Mass459.19
IUPAC Name2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCO.COc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H16F3NO.C10H12O5/c1-9(16-5-6-17)7-10-3-2-4-11(8-10)12(13,14)15;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h2-4,8-9,16-17H,5-7H2,1H3;4-5H,1-3H3,(H,11,12)
InChIKeyKGVMMDWCVNXVRR-UHFFFAOYSA-N
XLogP3.63
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 23622748
3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 20838478
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate
CID 6435294
benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
CID 69335046
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
CID 3046408
(2S)-N-(2-piperidin-1-ylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 757431
2-(2-methoxyphenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 133245690
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 10002741
3-chloro-4,5-dimethoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55946382

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid (CID 23622768) is 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid is CC(Cc1cccc(C(F)(F)F)c1)NCCO.COc1cc(C(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid?
The InChIKey is KGVMMDWCVNXVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO.C10H12O5/c1-9(16-5-6-17)7-10-3-2-4-11(8-10)12(13,14)15;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h2-4,8-9,16-17H,5-7H2,1H3;4-5H,1-3H3,(H,11,12).
What are the key properties of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid?
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid has a molecular weight of 459.46 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 23622768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).