(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate

C14H9F2NO4 — CID 63118911

IUPAC(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
SMILESO=C(OCc1ccccc1F)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H9F2NO4/c15-11-4-2-1-3-10(11)8-21-14(18)9-5-6-13(17(19)20)12(16)7-9/h1-7H,8H2
InChIKeyCDCMYBYZGMFPCU-UHFFFAOYSA-N
MW293.22 g/mol
LogP3.23
Rot. Bonds4

About (2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate

(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate (PubChem CID 63118911) has the molecular formula C14H9F2NO4 and a molecular weight of 293.22 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
PubChem CID63118911
Molecular FormulaC14H9F2NO4
Molecular Weight293.22 g/mol
Exact Mass293.05
IUPAC Name(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
SMILESO=C(OCc1ccccc1F)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H9F2NO4/c15-11-4-2-1-3-10(11)8-21-14(18)9-5-6-13(17(19)20)12(16)7-9/h1-7H,8H2
InChIKeyCDCMYBYZGMFPCU-UHFFFAOYSA-N
XLogP3.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 53.23
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

(2-fluorophenyl)methyl 3-fluoro-4-methylbenzoate
CID 52515102
3-phenoxypropyl 3-fluoro-4-nitrobenzoate
CID 56506305
(2-fluorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 63283831
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate
CID 56506307
(4-amino-2-fluoro-5-nitrophenyl)methyl benzoate
CID 174634047
3-fluoro-4-nitrobenzamide
CID 11423967
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate?
The IUPAC name of (2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate (CID 63118911) is (2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate is O=C(OCc1ccccc1F)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of (2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate?
The InChIKey is CDCMYBYZGMFPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO4/c15-11-4-2-1-3-10(11)8-21-14(18)9-5-6-13(17(19)20)12(16)7-9/h1-7H,8H2.
What are the key properties of (2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate?
(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate has a molecular weight of 293.22 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate is sourced from PubChem (CID 63118911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).