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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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).