(4-amino-2-fluoro-5-nitrophenyl)methyl benzoate

C14H11FN2O4 — CID 174634047

IUPAC(4-amino-2-fluoro-5-nitrophenyl)methyl benzoate
SMILESNc1cc(F)c(COC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O4/c15-11-7-12(16)13(17(19)20)6-10(11)8-21-14(18)9-4-2-1-3-5-9/h1-7H,8,16H2
InChIKeyMNFNLXKSBNJGIN-UHFFFAOYSA-N
MW290.25 g/mol
LogP2.67
Rot. Bonds4

About (4-amino-2-fluoro-5-nitrophenyl)methyl benzoate

(4-amino-2-fluoro-5-nitrophenyl)methyl benzoate (PubChem CID 174634047) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is (4-amino-2-fluoro-5-nitrophenyl)methyl benzoate.

Molecular Properties

Compound Name(4-amino-2-fluoro-5-nitrophenyl)methyl benzoate
PubChem CID174634047
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name(4-amino-2-fluoro-5-nitrophenyl)methyl benzoate
SMILESNc1cc(F)c(COC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O4/c15-11-7-12(16)13(17(19)20)6-10(11)8-21-14(18)9-4-2-1-3-5-9/h1-7H,8,16H2
InChIKeyMNFNLXKSBNJGIN-UHFFFAOYSA-N
XLogP2.67
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
CID 63118911
(2-chloro-3-nitrophenyl)methyl benzoate
CID 70380096
2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 41238319
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494640
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-fluoro-5-nitrophenyl)methyl benzoate?
The IUPAC name of (4-amino-2-fluoro-5-nitrophenyl)methyl benzoate (CID 174634047) is (4-amino-2-fluoro-5-nitrophenyl)methyl benzoate.
What is the SMILES notation for (4-amino-2-fluoro-5-nitrophenyl)methyl benzoate?
The canonical SMILES for (4-amino-2-fluoro-5-nitrophenyl)methyl benzoate is Nc1cc(F)c(COC(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-2-fluoro-5-nitrophenyl)methyl benzoate?
The InChIKey is MNFNLXKSBNJGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-11-7-12(16)13(17(19)20)6-10(11)8-21-14(18)9-4-2-1-3-5-9/h1-7H,8,16H2.
What are the key properties of (4-amino-2-fluoro-5-nitrophenyl)methyl benzoate?
(4-amino-2-fluoro-5-nitrophenyl)methyl benzoate has a molecular weight of 290.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-fluoro-5-nitrophenyl)methyl benzoate is sourced from PubChem (CID 174634047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).