1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol

C13H17FN2O3 — CID 112649130

IUPAC1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol
SMILESCC(C)C1(O)CN(Cc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H17FN2O3/c1-9(2)13(17)7-15(8-13)6-10-3-11(14)5-12(4-10)16(18)19/h3-5,9,17H,6-8H2,1-2H3
InChIKeyGPBHKTAXIHNARG-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.94
Rot. Bonds4

About 1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol

1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol (PubChem CID 112649130) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol
PubChem CID112649130
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol
SMILESCC(C)C1(O)CN(Cc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H17FN2O3/c1-9(2)13(17)7-15(8-13)6-10-3-11(14)5-12(4-10)16(18)19/h3-5,9,17H,6-8H2,1-2H3
InChIKeyGPBHKTAXIHNARG-UHFFFAOYSA-N
XLogP1.94
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol (CID 112649130) is 1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol is CC(C)C1(O)CN(Cc2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol?
The InChIKey is GPBHKTAXIHNARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-9(2)13(17)7-15(8-13)6-10-3-11(14)5-12(4-10)16(18)19/h3-5,9,17H,6-8H2,1-2H3.
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol?
1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol has a molecular weight of 268.29 g/mol, XLogP of 1.94, 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]-3-propan-2-ylazetidin-3-ol is sourced from PubChem (CID 112649130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).