2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol

C13H17FN2O3 — CID 107348429

IUPAC2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cccc(CN2CCC(CCO)C2)c1F
InChIInChI=1S/C13H17FN2O3/c14-13-11(2-1-3-12(13)16(18)19)9-15-6-4-10(8-15)5-7-17/h1-3,10,17H,4-9H2
InChIKeyVYJMZUUDEUSZLN-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.94
Rot. Bonds5

About 2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol

2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol (PubChem CID 107348429) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
PubChem CID107348429
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cccc(CN2CCC(CCO)C2)c1F
InChIInChI=1S/C13H17FN2O3/c14-13-11(2-1-3-12(13)16(18)19)9-15-6-4-10(8-15)5-7-17/h1-3,10,17H,4-9H2
InChIKeyVYJMZUUDEUSZLN-UHFFFAOYSA-N
XLogP1.94
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.94
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

2-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648409
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
2-[1-[(2-fluoro-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 107350281
N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 107348405
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
CID 107348066
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107348352
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 107350337
1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 107348349
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol (CID 107348429) is 2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol is O=[N+]([O-])c1cccc(CN2CCC(CCO)C2)c1F.
What is the InChIKey of 2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol?
The InChIKey is VYJMZUUDEUSZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-13-11(2-1-3-12(13)16(18)19)9-15-6-4-10(8-15)5-7-17/h1-3,10,17H,4-9H2.
What are the key properties of 2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol?
2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol has a molecular weight of 268.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 107348429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).