(3S,4S)-3-nitro-4-(trifluoromethyl)piperidine

C6H9F3N2O2 — CID 97357613

IUPAC(3S,4S)-3-nitro-4-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])[C@@H]1CNCC[C@@H]1C(F)(F)F
InChIInChI=1S/C6H9F3N2O2/c7-6(8,9)4-1-2-10-3-5(4)11(12)13/h4-5,10H,1-3H2/t4-,5+/m0/s1
InChIKeyMSPXIMIRWLDQCX-CRCLSJGQSA-N
MW198.14 g/mol
LogP0.80
Rot. Bonds1

About (3S,4S)-3-nitro-4-(trifluoromethyl)piperidine

(3S,4S)-3-nitro-4-(trifluoromethyl)piperidine (PubChem CID 97357613) has the molecular formula C6H9F3N2O2 and a molecular weight of 198.14 g/mol. Its IUPAC name is (3S,4S)-3-nitro-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(3S,4S)-3-nitro-4-(trifluoromethyl)piperidine
PubChem CID97357613
Molecular FormulaC6H9F3N2O2
Molecular Weight198.14 g/mol
Exact Mass198.06
IUPAC Name(3S,4S)-3-nitro-4-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])[C@@H]1CNCC[C@@H]1C(F)(F)F
InChIInChI=1S/C6H9F3N2O2/c7-6(8,9)4-1-2-10-3-5(4)11(12)13/h4-5,10H,1-3H2/t4-,5+/m0/s1
InChIKeyMSPXIMIRWLDQCX-CRCLSJGQSA-N
XLogP0.80
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 50.80
H-Bond Donors ≤ 51
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

trans-(1R,2R)-1-nitro-2-(trifluoromethyl)cyclopropane
CID 102484537
4-(trifluoromethyl)piperidin-3-ol
CID 82597852
1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine
CID 44558485
2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 174707751
tert-butyl N-[[(3S,4S)-4-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
CID 125424383
2,3-dinitroazetidine;hydrochloride
CID 126582236
4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 80563784
2,2-dimethyl-N-[5-(trifluoromethyl)azepan-4-yl]propanamide
CID 165487381
3-(2,6-difluoro-3-nitrophenyl)pyrrolidine
CID 130039488
(3R,4S)-4-phenyl-3-(trifluoromethyl)piperidine
CID 97303974
5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749939
tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634256

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-nitro-4-(trifluoromethyl)piperidine?
The IUPAC name of (3S,4S)-3-nitro-4-(trifluoromethyl)piperidine (CID 97357613) is (3S,4S)-3-nitro-4-(trifluoromethyl)piperidine.
What is the SMILES notation for (3S,4S)-3-nitro-4-(trifluoromethyl)piperidine?
The canonical SMILES for (3S,4S)-3-nitro-4-(trifluoromethyl)piperidine is O=[N+]([O-])[C@@H]1CNCC[C@@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-3-nitro-4-(trifluoromethyl)piperidine?
The InChIKey is MSPXIMIRWLDQCX-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H9F3N2O2/c7-6(8,9)4-1-2-10-3-5(4)11(12)13/h4-5,10H,1-3H2/t4-,5+/m0/s1.
What are the key properties of (3S,4S)-3-nitro-4-(trifluoromethyl)piperidine?
(3S,4S)-3-nitro-4-(trifluoromethyl)piperidine has a molecular weight of 198.14 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-nitro-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 97357613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).