1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol

C11H23FN2O — CID 134429471

IUPAC1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol
SMILESCN[C@H]1CCCC[C@@H]1N(C)CC(O)CF
InChIInChI=1S/C11H23FN2O/c1-13-10-5-3-4-6-11(10)14(2)8-9(15)7-12/h9-11,13,15H,3-8H2,1-2H3/t9?,10-,11-/m0/s1
InChIKeyJDHBJHSIFVDMAO-DVRYWGNFSA-N
MW218.32 g/mol
LogP0.78
Rot. Bonds5

About 1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol

1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol (PubChem CID 134429471) has the molecular formula C11H23FN2O and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol
PubChem CID134429471
Molecular FormulaC11H23FN2O
Molecular Weight218.32 g/mol
Exact Mass218.18
IUPAC Name1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol
SMILESCN[C@H]1CCCC[C@@H]1N(C)CC(O)CF
InChIInChI=1S/C11H23FN2O/c1-13-10-5-3-4-6-11(10)14(2)8-9(15)7-12/h9-11,13,15H,3-8H2,1-2H3/t9?,10-,11-/m0/s1
InChIKeyJDHBJHSIFVDMAO-DVRYWGNFSA-N
XLogP0.78
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol?
The IUPAC name of 1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol (CID 134429471) is 1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol.
What is the SMILES notation for 1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol?
The canonical SMILES for 1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol is CN[C@H]1CCCC[C@@H]1N(C)CC(O)CF.
What is the InChIKey of 1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol?
The InChIKey is JDHBJHSIFVDMAO-DVRYWGNFSA-N. The full InChI is InChI=1S/C11H23FN2O/c1-13-10-5-3-4-6-11(10)14(2)8-9(15)7-12/h9-11,13,15H,3-8H2,1-2H3/t9?,10-,11-/m0/s1.
What are the key properties of 1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol?
1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol has a molecular weight of 218.32 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]propan-2-ol is sourced from PubChem (CID 134429471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).