3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane

C10H9ClFNO4 — CID 166538283

IUPAC3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane
SMILESO=[N+]([O-])c1cc(Cl)c(OCC2COC2)cc1F
InChIInChI=1S/C10H9ClFNO4/c11-7-1-9(13(14)15)8(12)2-10(7)17-5-6-3-16-4-6/h1-2,6H,3-5H2
InChIKeyJYRADKKSMKAQTA-UHFFFAOYSA-N
MW261.64 g/mol
LogP2.41
Rot. Bonds4

About 3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane

3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane (PubChem CID 166538283) has the molecular formula C10H9ClFNO4 and a molecular weight of 261.64 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane
PubChem CID166538283
Molecular FormulaC10H9ClFNO4
Molecular Weight261.64 g/mol
Exact Mass261.02
IUPAC Name3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane
SMILESO=[N+]([O-])c1cc(Cl)c(OCC2COC2)cc1F
InChIInChI=1S/C10H9ClFNO4/c11-7-1-9(13(14)15)8(12)2-10(7)17-5-6-3-16-4-6/h1-2,6H,3-5H2
InChIKeyJYRADKKSMKAQTA-UHFFFAOYSA-N
XLogP2.41
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.64
LogP ≤ 52.41
H-Bond Donors ≤ 50
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-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene
CID 170769064
(2R)-2-[(4,5-dichloro-2-nitrophenoxy)methyl]oxirane
CID 124680795
2-amino-3-(2-chloro-5-fluoro-4-nitrophenoxy)propanamide
CID 114280424
1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene
CID 139226434
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415
oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate
CID 104700556
5-chloro-6-(oxetan-3-ylmethoxy)-3H-1,3-benzoxazol-2-one
CID 144865748
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
3-(4-chloro-5-fluoro-2-nitrophenoxy)cyclobutan-1-amine
CID 66077267
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
CID 88688224
[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61313011

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane?
The IUPAC name of 3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane (CID 166538283) is 3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane.
What is the SMILES notation for 3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane?
The canonical SMILES for 3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane is O=[N+]([O-])c1cc(Cl)c(OCC2COC2)cc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane?
The InChIKey is JYRADKKSMKAQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO4/c11-7-1-9(13(14)15)8(12)2-10(7)17-5-6-3-16-4-6/h1-2,6H,3-5H2.
What are the key properties of 3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane?
3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane has a molecular weight of 261.64 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane is sourced from PubChem (CID 166538283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).