benzyl N-(3-fluoro-5-nitrophenyl)carbamate

C14H11FN2O4 — CID 125116358

IUPACbenzyl N-(3-fluoro-5-nitrophenyl)carbamate
SMILESO=C(Nc1cc(F)cc([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C14H11FN2O4/c15-11-6-12(8-13(7-11)17(19)20)16-14(18)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,18)
InChIKeyOAWDACAERHIYJM-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.48
Rot. Bonds4

About benzyl N-(3-fluoro-5-nitrophenyl)carbamate

benzyl N-(3-fluoro-5-nitrophenyl)carbamate (PubChem CID 125116358) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is benzyl N-(3-fluoro-5-nitrophenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-fluoro-5-nitrophenyl)carbamate
PubChem CID125116358
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Namebenzyl N-(3-fluoro-5-nitrophenyl)carbamate
SMILESO=C(Nc1cc(F)cc([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C14H11FN2O4/c15-11-6-12(8-13(7-11)17(19)20)16-14(18)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,18)
InChIKeyOAWDACAERHIYJM-UHFFFAOYSA-N
XLogP3.48
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
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'}

Analyze benzyl N-(3-fluoro-5-nitrophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide
CID 162243406
(4-nitrophenyl)methyl N-(3-fluorophenyl)carbamate
CID 134125017
3-(3-fluoro-5-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103954495
benzyl N-(3-nitroanilino)carbamate
CID 11414973
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 113358085
benzyl N-(4-nitroanilino)carbamate
CID 101274161
N-(3-fluoro-5-nitrophenyl)furan-2-carboxamide
CID 107335365
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)phenyl]carbamate
CID 53219805
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
3-fluoro-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 63011782
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-fluoro-5-nitrophenyl)carbamate?
The IUPAC name of benzyl N-(3-fluoro-5-nitrophenyl)carbamate (CID 125116358) is benzyl N-(3-fluoro-5-nitrophenyl)carbamate.
What is the SMILES notation for benzyl N-(3-fluoro-5-nitrophenyl)carbamate?
The canonical SMILES for benzyl N-(3-fluoro-5-nitrophenyl)carbamate is O=C(Nc1cc(F)cc([N+](=O)[O-])c1)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-fluoro-5-nitrophenyl)carbamate?
The InChIKey is OAWDACAERHIYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-11-6-12(8-13(7-11)17(19)20)16-14(18)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,18).
What are the key properties of benzyl N-(3-fluoro-5-nitrophenyl)carbamate?
benzyl N-(3-fluoro-5-nitrophenyl)carbamate has a molecular weight of 290.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-fluoro-5-nitrophenyl)carbamate is sourced from PubChem (CID 125116358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).