4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride

C18H21ClFN3O4 — CID 120962280

IUPAC4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(CNCC2CNCC2O)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O4.ClH/c19-14-2-4-15(5-3-14)26-18-6-1-12(7-16(18)22(24)25)8-20-9-13-10-21-11-17(13)23;/h1-7,13,17,20-21,23H,8-11H2;1H
InChIKeyQNLDTGFTFJKQCY-UHFFFAOYSA-N
MW397.83 g/mol
LogP2.62
Rot. Bonds7

About 4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride

4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 120962280) has the molecular formula C18H21ClFN3O4 and a molecular weight of 397.83 g/mol. Its IUPAC name is 4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
PubChem CID120962280
Molecular FormulaC18H21ClFN3O4
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(CNCC2CNCC2O)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O4.ClH/c19-14-2-4-15(5-3-14)26-18-6-1-12(7-16(18)22(24)25)8-20-9-13-10-21-11-17(13)23;/h1-7,13,17,20-21,23H,8-11H2;1H
InChIKeyQNLDTGFTFJKQCY-UHFFFAOYSA-N
XLogP2.62
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962812
4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963132
1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909878
4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120961768
4-[[(6-methoxynaphthalen-2-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962307
4-[[(3-methyl-4-pyridin-3-yloxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962532
2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120946560
4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962514
4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961729
1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120913108
4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962016
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride (CID 120962280) is 4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride is Cl.O=[N+]([O-])c1cc(CNCC2CNCC2O)ccc1Oc1ccc(F)cc1.
What is the InChIKey of 4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is QNLDTGFTFJKQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4.ClH/c19-14-2-4-15(5-3-14)26-18-6-1-12(7-16(18)22(24)25)8-20-9-13-10-21-11-17(13)23;/h1-7,13,17,20-21,23H,8-11H2;1H.
What are the key properties of 4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 397.83 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 120962280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).