4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol

C13H18F3NO2 — CID 111488549

IUPAC4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
SMILESCC(O)CCN(C)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2/c1-10(18)7-8-17(2)9-11-3-5-12(6-4-11)19-13(14,15)16/h3-6,10,18H,7-9H2,1-2H3
InChIKeyQCBRLPXXLHXTAY-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.79
Rot. Bonds6

About 4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol

4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol (PubChem CID 111488549) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol.

Molecular Properties

Compound Name4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
PubChem CID111488549
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
SMILESCC(O)CCN(C)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2/c1-10(18)7-8-17(2)9-11-3-5-12(6-4-11)19-13(14,15)16/h3-6,10,18H,7-9H2,1-2H3
InChIKeyQCBRLPXXLHXTAY-UHFFFAOYSA-N
XLogP2.79
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 70831051
N-methyl-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-(1-phenylethyl)acetamide
CID 55572578
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide
CID 76910796
N-cyclopropyl-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 51076389
3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine
CID 144777824
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
CID 79652388
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
methyl 2-fluoro-4-[[3-hydroxybutyl(methyl)amino]methyl]benzoate
CID 113254568
2-methoxy-N-[[4-methoxy-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylethanamine
CID 165420384
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol?
The IUPAC name of 4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol (CID 111488549) is 4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol.
What is the SMILES notation for 4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol?
The canonical SMILES for 4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol is CC(O)CCN(C)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol?
The InChIKey is QCBRLPXXLHXTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-10(18)7-8-17(2)9-11-3-5-12(6-4-11)19-13(14,15)16/h3-6,10,18H,7-9H2,1-2H3.
What are the key properties of 4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol?
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol has a molecular weight of 277.29 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol is sourced from PubChem (CID 111488549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).