1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol

C13H20F3N3O2 — CID 122154384

IUPAC1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol
SMILESCn1cc(C(NCC(O)C(F)(F)F)C2(CO)CCC2)cn1
InChIInChI=1S/C13H20F3N3O2/c1-19-7-9(5-18-19)11(12(8-20)3-2-4-12)17-6-10(21)13(14,15)16/h5,7,10-11,17,20-21H,2-4,6,8H2,1H3
InChIKeyFFVLILZUIHCSAP-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.14
Rot. Bonds6

About 1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol

1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol (PubChem CID 122154384) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol
PubChem CID122154384
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol
SMILESCn1cc(C(NCC(O)C(F)(F)F)C2(CO)CCC2)cn1
InChIInChI=1S/C13H20F3N3O2/c1-19-7-9(5-18-19)11(12(8-20)3-2-4-12)17-6-10(21)13(14,15)16/h5,7,10-11,17,20-21H,2-4,6,8H2,1H3
InChIKeyFFVLILZUIHCSAP-UHFFFAOYSA-N
XLogP1.14
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol (CID 122154384) is 1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol is Cn1cc(C(NCC(O)C(F)(F)F)C2(CO)CCC2)cn1.
What is the InChIKey of 1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol?
The InChIKey is FFVLILZUIHCSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-19-7-9(5-18-19)11(12(8-20)3-2-4-12)17-6-10(21)13(14,15)16/h5,7,10-11,17,20-21H,2-4,6,8H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol?
1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol has a molecular weight of 307.32 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 122154384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).