methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate

C14H9ClF2N2O5 — CID 165149875

IUPACmethyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(Oc2c(F)ccc(N)c2Cl)c1F
InChIInChI=1S/C14H9ClF2N2O5/c1-23-14(20)10-8(19(21)22)4-5-9(12(10)17)24-13-6(16)2-3-7(18)11(13)15/h2-5H,18H2,1H3
InChIKeyWHBUKUWRCNWUHH-UHFFFAOYSA-N
MW358.68 g/mol
LogP3.69
Rot. Bonds4

About methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate

methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate (PubChem CID 165149875) has the molecular formula C14H9ClF2N2O5 and a molecular weight of 358.68 g/mol. Its IUPAC name is methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate
PubChem CID165149875
Molecular FormulaC14H9ClF2N2O5
Molecular Weight358.68 g/mol
Exact Mass358.02
IUPAC Namemethyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(Oc2c(F)ccc(N)c2Cl)c1F
InChIInChI=1S/C14H9ClF2N2O5/c1-23-14(20)10-8(19(21)22)4-5-9(12(10)17)24-13-6(16)2-3-7(18)11(13)15/h2-5H,18H2,1H3
InChIKeyWHBUKUWRCNWUHH-UHFFFAOYSA-N
XLogP3.69
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.68
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-chloro-6-nitrobenzoate
CID 165149983
ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate
CID 162127312
methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate
CID 134104150
3-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-6-fluorophenoxy]-2-chloro-6-nitrobenzoic acid
CID 168865259
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954
methyl 2-(3-amino-2,6-difluorophenoxy)benzoate
CID 91424160
methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate
CID 59849929
methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate
CID 171016970
methyl 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 6-amino-2,3-dichlorobenzoate;hydrochloride
CID 70564288

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate?
The IUPAC name of methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate (CID 165149875) is methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate?
The canonical SMILES for methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate is COC(=O)c1c([N+](=O)[O-])ccc(Oc2c(F)ccc(N)c2Cl)c1F.
What is the InChIKey of methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate?
The InChIKey is WHBUKUWRCNWUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2O5/c1-23-14(20)10-8(19(21)22)4-5-9(12(10)17)24-13-6(16)2-3-7(18)11(13)15/h2-5H,18H2,1H3.
What are the key properties of methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate?
methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate has a molecular weight of 358.68 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate is sourced from PubChem (CID 165149875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).