(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine

C11H14FN3O2 — CID 119933867

IUPAC(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN(Cc2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C11H14FN3O2/c12-11-5-10(15(16)17)2-1-8(11)6-14-4-3-9(13)7-14/h1-2,5,9H,3-4,6-7,13H2/t9-/m0/s1
InChIKeyPTNDOWDJIXQMPI-VIFPVBQESA-N
MW239.25 g/mol
LogP1.27
Rot. Bonds3

About (3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine

(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine (PubChem CID 119933867) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
PubChem CID119933867
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN(Cc2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C11H14FN3O2/c12-11-5-10(15(16)17)2-1-8(11)6-14-4-3-9(13)7-14/h1-2,5,9H,3-4,6-7,13H2/t9-/m0/s1
InChIKeyPTNDOWDJIXQMPI-VIFPVBQESA-N
XLogP1.27
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910203
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 90893966
(3R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-amine
CID 24904864
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120660892
(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660891
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910008
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-fluorobenzamide
CID 102985021

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine (CID 119933867) is (3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine is N[C@H]1CCN(Cc2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of (3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine?
The InChIKey is PTNDOWDJIXQMPI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14FN3O2/c12-11-5-10(15(16)17)2-1-8(11)6-14-4-3-9(13)7-14/h1-2,5,9H,3-4,6-7,13H2/t9-/m0/s1.
What are the key properties of (3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine?
(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine has a molecular weight of 239.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 119933867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).