1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol

C13H18F3NO — CID 23322156

IUPAC1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol
SMILESCc1ccc(CC(C)NCC(O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-9-3-5-11(6-4-9)7-10(2)17-8-12(18)13(14,15)16/h3-6,10,12,17-18H,7-8H2,1-2H3
InChIKeyQQWBVCIFMUAUCQ-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.44
Rot. Bonds5

About 1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol

1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol (PubChem CID 23322156) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol
PubChem CID23322156
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol
SMILESCc1ccc(CC(C)NCC(O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-9-3-5-11(6-4-9)7-10(2)17-8-12(18)13(14,15)16/h3-6,10,12,17-18H,7-8H2,1-2H3
InChIKeyQQWBVCIFMUAUCQ-UHFFFAOYSA-N
XLogP2.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol (CID 23322156) is 1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol is Cc1ccc(CC(C)NCC(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol?
The InChIKey is QQWBVCIFMUAUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9-3-5-11(6-4-9)7-10(2)17-8-12(18)13(14,15)16/h3-6,10,12,17-18H,7-8H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol?
1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol has a molecular weight of 261.29 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[1-(4-methylphenyl)propan-2-ylamino]propan-2-ol is sourced from PubChem (CID 23322156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).