(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine

C13H16F2N2O2 — CID 124560155

IUPAC(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
SMILESC[C@@H]1C[C@@H](C)CN(c2c(F)cc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-8-3-9(2)7-16(6-8)13-11(14)4-10(17(18)19)5-12(13)15/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyAJOPIUDOBNTJNN-RKDXNWHRSA-N
MW270.28 g/mol
LogP3.36
Rot. Bonds2

About (3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine

(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine (PubChem CID 124560155) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
PubChem CID124560155
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
SMILESC[C@@H]1C[C@@H](C)CN(c2c(F)cc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-8-3-9(2)7-16(6-8)13-11(14)4-10(17(18)19)5-12(13)15/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyAJOPIUDOBNTJNN-RKDXNWHRSA-N
XLogP3.36
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol
CID 59996355
4-(3,5-dimethylpiperidin-1-yl)-3,5-difluoroaniline
CID 54902521
(3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine
CID 100804852
1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
CID 58296081
methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807821
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine
CID 87082694
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
2,6-difluoro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103828704
5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
CID 104699587
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
CID 159465334

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine?
The IUPAC name of (3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine (CID 124560155) is (3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine.
What is the SMILES notation for (3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine?
The canonical SMILES for (3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine is C[C@@H]1C[C@@H](C)CN(c2c(F)cc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of (3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine?
The InChIKey is AJOPIUDOBNTJNN-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-8-3-9(2)7-16(6-8)13-11(14)4-10(17(18)19)5-12(13)15/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of (3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine?
(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine has a molecular weight of 270.28 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine is sourced from PubChem (CID 124560155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).