2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol

C12H16F3NO3 — CID 107104503

IUPAC2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol
SMILESCC(O)(CO)CNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3/c1-11(18,8-17)7-16-6-9-3-2-4-10(5-9)19-12(13,14)15/h2-5,16-18H,6-8H2,1H3
InChIKeyCDMZMQOOJPCDMU-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.42
Rot. Bonds6

About 2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol

2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol (PubChem CID 107104503) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol.

Molecular Properties

Compound Name2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol
PubChem CID107104503
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol
SMILESCC(O)(CO)CNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3/c1-11(18,8-17)7-16-6-9-3-2-4-10(5-9)19-12(13,14)15/h2-5,16-18H,6-8H2,1H3
InChIKeyCDMZMQOOJPCDMU-UHFFFAOYSA-N
XLogP1.42
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethoxyphenyl)methylamino]-2-methylpropane-1,2-diol
CID 66168780
2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 103711426
2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile
CID 66169023
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
CID 103868570
N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 83325765
2-ethoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643861
2,3-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 107104398

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol?
The IUPAC name of 2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol (CID 107104503) is 2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol.
What is the SMILES notation for 2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol?
The canonical SMILES for 2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol is CC(O)(CO)CNCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol?
The InChIKey is CDMZMQOOJPCDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-11(18,8-17)7-16-6-9-3-2-4-10(5-9)19-12(13,14)15/h2-5,16-18H,6-8H2,1H3.
What are the key properties of 2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol?
2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol has a molecular weight of 279.26 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol is sourced from PubChem (CID 107104503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).