(3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride

C18H20ClFN2O2 — CID 66606359

IUPAC(3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride
SMILESCl.O=[N+]([O-])[C@H]1CN(Cc2ccccc2)CC[C@@H]1c1ccccc1F
InChIInChI=1S/C18H19FN2O2.ClH/c19-17-9-5-4-8-15(17)16-10-11-20(13-18(16)21(22)23)12-14-6-2-1-3-7-14;/h1-9,16,18H,10-13H2;1H/t16-,18+;/m1./s1
InChIKeyNWGZDCBJIYVGLO-CLRXKPRGSA-N
MW350.82 g/mol
LogP3.88
Rot. Bonds4

About (3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride

(3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride (PubChem CID 66606359) has the molecular formula C18H20ClFN2O2 and a molecular weight of 350.82 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride
PubChem CID66606359
Molecular FormulaC18H20ClFN2O2
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Name(3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride
SMILESCl.O=[N+]([O-])[C@H]1CN(Cc2ccccc2)CC[C@@H]1c1ccccc1F
InChIInChI=1S/C18H19FN2O2.ClH/c19-17-9-5-4-8-15(17)16-10-11-20(13-18(16)21(22)23)12-14-6-2-1-3-7-14;/h1-9,16,18H,10-13H2;1H/t16-,18+;/m1./s1
InChIKeyNWGZDCBJIYVGLO-CLRXKPRGSA-N
XLogP3.88
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-benzyl-3-(2-fluorophenyl)-4-nitropyrrolidine
CID 66692520
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine
CID 71272804
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
CID 10447515
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
CID 134162689
1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine
CID 134162697
1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
CID 134162701

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride?
The IUPAC name of (3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride (CID 66606359) is (3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride.
What is the SMILES notation for (3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride?
The canonical SMILES for (3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride is Cl.O=[N+]([O-])[C@H]1CN(Cc2ccccc2)CC[C@@H]1c1ccccc1F.
What is the InChIKey of (3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride?
The InChIKey is NWGZDCBJIYVGLO-CLRXKPRGSA-N. The full InChI is InChI=1S/C18H19FN2O2.ClH/c19-17-9-5-4-8-15(17)16-10-11-20(13-18(16)21(22)23)12-14-6-2-1-3-7-14;/h1-9,16,18H,10-13H2;1H/t16-,18+;/m1./s1.
What are the key properties of (3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride?
(3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride has a molecular weight of 350.82 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride is sourced from PubChem (CID 66606359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).