(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine

C12H16FN3O3 — CID 140575133

IUPAC(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
SMILESCOc1cc(N2CC[C@@H](N)[C@H](F)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-19-12-6-8(2-3-11(12)16(17)18)15-5-4-10(14)9(13)7-15/h2-3,6,9-10H,4-5,7,14H2,1H3/t9-,10-/m1/s1
InChIKeyBIRAFUNOFCLCNN-NXEZZACHSA-N
MW269.28 g/mol
LogP1.48
Rot. Bonds3

About (3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine

(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine (PubChem CID 140575133) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound Name(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
PubChem CID140575133
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
SMILESCOc1cc(N2CC[C@@H](N)[C@H](F)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-19-12-6-8(2-3-11(12)16(17)18)15-5-4-10(14)9(13)7-15/h2-3,6,9-10H,4-5,7,14H2,1H3/t9-,10-/m1/s1
InChIKeyBIRAFUNOFCLCNN-NXEZZACHSA-N
XLogP1.48
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
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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Related Compounds

(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]acetamide
CID 133355928
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
CID 66710854
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine?
The IUPAC name of (3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine (CID 140575133) is (3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for (3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine?
The canonical SMILES for (3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine is COc1cc(N2CC[C@@H](N)[C@H](F)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine?
The InChIKey is BIRAFUNOFCLCNN-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-19-12-6-8(2-3-11(12)16(17)18)15-5-4-10(14)9(13)7-15/h2-3,6,9-10H,4-5,7,14H2,1H3/t9-,10-/m1/s1.
What are the key properties of (3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine?
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine has a molecular weight of 269.28 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 140575133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).