1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol

C14H18F3N3O — CID 154338736

IUPAC1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol
SMILESCCCC(O)(CNc1cccc2c1cnn2C)C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c1-3-7-13(21,14(15,16)17)9-18-11-5-4-6-12-10(11)8-19-20(12)2/h4-6,8,18,21H,3,7,9H2,1-2H3
InChIKeyXBMXAOIHJCXZAR-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.08
Rot. Bonds5

About 1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol

1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol (PubChem CID 154338736) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol
PubChem CID154338736
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol
SMILESCCCC(O)(CNc1cccc2c1cnn2C)C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c1-3-7-13(21,14(15,16)17)9-18-11-5-4-6-12-10(11)8-19-20(12)2/h4-6,8,18,21H,3,7,9H2,1-2H3
InChIKeyXBMXAOIHJCXZAR-UHFFFAOYSA-N
XLogP3.08
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol (CID 154338736) is 1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol is CCCC(O)(CNc1cccc2c1cnn2C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol?
The InChIKey is XBMXAOIHJCXZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-3-7-13(21,14(15,16)17)9-18-11-5-4-6-12-10(11)8-19-20(12)2/h4-6,8,18,21H,3,7,9H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol?
1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol has a molecular weight of 301.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol is sourced from PubChem (CID 154338736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).