N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine

C16H22F3N3O — CID 99811179

IUPACN-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCO[C@H]1C[C@H](Nc2nccc(C(F)(F)F)n2)C12CCCCC2
InChIInChI=1S/C16H22F3N3O/c1-2-23-13-10-12(15(13)7-4-3-5-8-15)22-14-20-9-6-11(21-14)16(17,18)19/h6,9,12-13H,2-5,7-8,10H2,1H3,(H,20,21,22)/t12-,13-/m0/s1
InChIKeyJODIFRYUSYKERB-STQMWFEESA-N
MW329.37 g/mol
LogP4.04
Rot. Bonds4

About N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 99811179) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID99811179
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC NameN-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCO[C@H]1C[C@H](Nc2nccc(C(F)(F)F)n2)C12CCCCC2
InChIInChI=1S/C16H22F3N3O/c1-2-23-13-10-12(15(13)7-4-3-5-8-15)22-14-20-9-6-11(21-14)16(17,18)19/h6,9,12-13H,2-5,7-8,10H2,1H3,(H,20,21,22)/t12-,13-/m0/s1
InChIKeyJODIFRYUSYKERB-STQMWFEESA-N
XLogP4.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 99811179) is N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine is CCO[C@H]1C[C@H](Nc2nccc(C(F)(F)F)n2)C12CCCCC2.
What is the InChIKey of N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JODIFRYUSYKERB-STQMWFEESA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-2-23-13-10-12(15(13)7-4-3-5-8-15)22-14-20-9-6-11(21-14)16(17,18)19/h6,9,12-13H,2-5,7-8,10H2,1H3,(H,20,21,22)/t12-,13-/m0/s1.
What are the key properties of N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 329.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 99811179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).