4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole

C14H9ClFNO5 — CID 52618950

IUPAC4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(OCc2cc(Cl)c3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H9ClFNO5/c15-10-3-8(4-13-14(10)22-7-21-13)6-20-12-2-1-9(17(18)19)5-11(12)16/h1-5H,6-7H2
InChIKeyBICATJDPTLECCO-UHFFFAOYSA-N
MW325.68 g/mol
LogP3.69
Rot. Bonds4

About 4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole

4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole (PubChem CID 52618950) has the molecular formula C14H9ClFNO5 and a molecular weight of 325.68 g/mol. Its IUPAC name is 4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole
PubChem CID52618950
Molecular FormulaC14H9ClFNO5
Molecular Weight325.68 g/mol
Exact Mass325.02
IUPAC Name4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(OCc2cc(Cl)c3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H9ClFNO5/c15-10-3-8(4-13-14(10)22-7-21-13)6-20-12-2-1-9(17(18)19)5-11(12)16/h1-5H,6-7H2
InChIKeyBICATJDPTLECCO-UHFFFAOYSA-N
XLogP3.69
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.68
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole
CID 7509245
6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 60588817
2,4-dichloro-5-[(2-fluoro-4-nitrophenoxy)methyl]pyridine
CID 116519429
4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691373
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691777
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-6-nitroquinazolin-4-one
CID 17410942
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
CID 102974826
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole?
The IUPAC name of 4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole (CID 52618950) is 4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole.
What is the SMILES notation for 4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole?
The canonical SMILES for 4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole is O=[N+]([O-])c1ccc(OCc2cc(Cl)c3c(c2)OCO3)c(F)c1.
What is the InChIKey of 4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole?
The InChIKey is BICATJDPTLECCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO5/c15-10-3-8(4-13-14(10)22-7-21-13)6-20-12-2-1-9(17(18)19)5-11(12)16/h1-5H,6-7H2.
What are the key properties of 4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole?
4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole has a molecular weight of 325.68 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-benzodioxole is sourced from PubChem (CID 52618950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).