benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide

C20H15F4N3O4 — CID 162243406

IUPACbenzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide
SMILESO=C(Nc1cc(F)cc(F)c1)OCc1ccccc1.O=[N+]([O-])Nc1cc(F)cc(F)c1
InChIInChI=1S/C14H11F2NO2.C6H4F2N2O2/c15-11-6-12(16)8-13(7-11)17-14(18)19-9-10-4-2-1-3-5-10;7-4-1-5(8)3-6(2-4)9-10(11)12/h1-8H,9H2,(H,17,18);1-3,9H
InChIKeyZWZUSGJXXKSPMO-UHFFFAOYSA-N
MW437.35 g/mol
LogP5.28
Rot. Bonds5

About benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide

benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide (PubChem CID 162243406) has the molecular formula C20H15F4N3O4 and a molecular weight of 437.35 g/mol. Its IUPAC name is benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide.

Molecular Properties

Compound Namebenzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide
PubChem CID162243406
Molecular FormulaC20H15F4N3O4
Molecular Weight437.35 g/mol
Exact Mass437.10
IUPAC Namebenzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide
SMILESO=C(Nc1cc(F)cc(F)c1)OCc1ccccc1.O=[N+]([O-])Nc1cc(F)cc(F)c1
InChIInChI=1S/C14H11F2NO2.C6H4F2N2O2/c15-11-6-12(16)8-13(7-11)17-14(18)19-9-10-4-2-1-3-5-10;7-4-1-5(8)3-6(2-4)9-10(11)12/h1-8H,9H2,(H,17,18);1-3,9H
InChIKeyZWZUSGJXXKSPMO-UHFFFAOYSA-N
XLogP5.28
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.35
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide 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-fluoro-5-nitrophenyl)carbamate
CID 125116358
(4-nitrophenyl)methyl N-(3-fluorophenyl)carbamate
CID 134125017
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)phenyl]carbamate
CID 53219805
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
3-(3-fluoro-5-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103954495
benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
CID 130535415
benzyl N-(2-methylsulfanyl-4-pyridinyl)carbamate
CID 166160888
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide?
The IUPAC name of benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide (CID 162243406) is benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide.
What is the SMILES notation for benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide?
The canonical SMILES for benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide is O=C(Nc1cc(F)cc(F)c1)OCc1ccccc1.O=[N+]([O-])Nc1cc(F)cc(F)c1.
What is the InChIKey of benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide?
The InChIKey is ZWZUSGJXXKSPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2.C6H4F2N2O2/c15-11-6-12(16)8-13(7-11)17-14(18)19-9-10-4-2-1-3-5-10;7-4-1-5(8)3-6(2-4)9-10(11)12/h1-8H,9H2,(H,17,18);1-3,9H.
What are the key properties of benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide?
benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide has a molecular weight of 437.35 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide is sourced from PubChem (CID 162243406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).