(2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine

C19H21F2N3O3 — CID 11773314

IUPAC(2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C19H21F2N3O3/c20-19(21)27-17-9-8-15(24(25)26)11-14(17)12-23-16-7-4-10-22-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18-19,22-23H,4,7,10,12H2/t16-,18-/m0/s1
InChIKeyCMZPQJUSQAQSPK-WMZOPIPTSA-N
MW377.39 g/mol
LogP3.78
Rot. Bonds7

About (2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 11773314) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is (2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID11773314
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name(2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C19H21F2N3O3/c20-19(21)27-17-9-8-15(24(25)26)11-14(17)12-23-16-7-4-10-22-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18-19,22-23H,4,7,10,12H2/t16-,18-/m0/s1
InChIKeyCMZPQJUSQAQSPK-WMZOPIPTSA-N
XLogP3.78
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine (CID 11773314) is (2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine is O=[N+]([O-])c1ccc(OC(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.
What is the InChIKey of (2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is CMZPQJUSQAQSPK-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c20-19(21)27-17-9-8-15(24(25)26)11-14(17)12-23-16-7-4-10-22-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18-19,22-23H,4,7,10,12H2/t16-,18-/m0/s1.
What are the key properties of (2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 377.39 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 11773314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).