[(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid

C16H20F3NO4 — CID 175910133

IUPAC[(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCN[C@@H]1CC[C@H](C(=O)c2ccccc2)C[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19NO2.C2HF3O2/c1-15-12-8-7-11(9-13(12)16)14(17)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,11-13,15-16H,7-9H2,1H3;(H,6,7)/t11-,12+,13-;/m0./s1
InChIKeyYNBFJMWUHRAEQE-LQQCYJDJSA-N
MW347.33 g/mol
LogP2.25
Rot. Bonds3

About [(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid

[(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 175910133) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is [(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid
PubChem CID175910133
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name[(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCN[C@@H]1CC[C@H](C(=O)c2ccccc2)C[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19NO2.C2HF3O2/c1-15-12-8-7-11(9-13(12)16)14(17)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,11-13,15-16H,7-9H2,1H3;(H,6,7)/t11-,12+,13-;/m0./s1
InChIKeyYNBFJMWUHRAEQE-LQQCYJDJSA-N
XLogP2.25
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid (CID 175910133) is [(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid is CN[C@@H]1CC[C@H](C(=O)c2ccccc2)C[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YNBFJMWUHRAEQE-LQQCYJDJSA-N. The full InChI is InChI=1S/C14H19NO2.C2HF3O2/c1-15-12-8-7-11(9-13(12)16)14(17)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,11-13,15-16H,7-9H2,1H3;(H,6,7)/t11-,12+,13-;/m0./s1.
What are the key properties of [(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid?
[(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 347.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175910133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).