[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol

C12H15FN2O3 — CID 112649123

IUPAC[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol
SMILESO=[N+]([O-])c1cc(F)cc(CN2CCC(CO)C2)c1
InChIInChI=1S/C12H15FN2O3/c13-11-3-10(4-12(5-11)15(17)18)7-14-2-1-9(6-14)8-16/h3-5,9,16H,1-2,6-8H2
InChIKeyITXGEHMXDNMJMQ-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.55
Rot. Bonds4

About [1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol

[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 112649123) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is [1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol
PubChem CID112649123
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol
SMILESO=[N+]([O-])c1cc(F)cc(CN2CCC(CO)C2)c1
InChIInChI=1S/C12H15FN2O3/c13-11-3-10(4-12(5-11)15(17)18)7-14-2-1-9(6-14)8-16/h3-5,9,16H,1-2,6-8H2
InChIKeyITXGEHMXDNMJMQ-UHFFFAOYSA-N
XLogP1.55
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.55
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

3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid
CID 115980913
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 115980961
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625806
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
CID 112628713
(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
CID 81166124
[1-[(3-fluoro-5-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 115980981
1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol
CID 112649130
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 115980744
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115980885

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol (CID 112649123) is [1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol is O=[N+]([O-])c1cc(F)cc(CN2CCC(CO)C2)c1.
What is the InChIKey of [1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is ITXGEHMXDNMJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-11-3-10(4-12(5-11)15(17)18)7-14-2-1-9(6-14)8-16/h3-5,9,16H,1-2,6-8H2.
What are the key properties of [1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol?
[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 254.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 112649123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).