3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol

C13H18F3NO2 — CID 79254130

IUPAC3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
SMILESCC(C)C(CO)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-9(2)11(8-18)17-7-10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9,11,17-18H,7-8H2,1-2H3
InChIKeyCFBPHCXJBDDXKS-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.69
Rot. Bonds6

About 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol

3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol (PubChem CID 79254130) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
PubChem CID79254130
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
SMILESCC(C)C(CO)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-9(2)11(8-18)17-7-10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9,11,17-18H,7-8H2,1-2H3
InChIKeyCFBPHCXJBDDXKS-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[(2-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 79254170
4,4-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 106348987
N-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 60702927
1-N,1-N-dimethyl-2-N-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,2-diamine
CID 82945948
2,3,3-trimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83142342
N-[[2-(trifluoromethoxy)phenyl]methyl]hydroxylamine
CID 82684299
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
3-[[2-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol
CID 60703872
2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 104791915
1-cyclobutyl-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 115708068
2-(propan-2-ylamino)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 60703769
1-(2-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 60699442

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol?
The IUPAC name of 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol (CID 79254130) is 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol?
The canonical SMILES for 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol is CC(C)C(CO)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol?
The InChIKey is CFBPHCXJBDDXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-9(2)11(8-18)17-7-10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9,11,17-18H,7-8H2,1-2H3.
What are the key properties of 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol?
3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol has a molecular weight of 277.29 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 79254130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).