(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate

C11H13FN2O4 — CID 174510281

IUPAC(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-11(2,3)13-10(15)18-9-5-4-7(12)6-8(9)14(16)17/h4-6H,1-3H3,(H,13,15)
InChIKeyPSFNBNSRPAOHGD-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.62
Rot. Bonds2

About (4-fluoro-2-nitrophenyl) N-tert-butylcarbamate

(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate (PubChem CID 174510281) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is (4-fluoro-2-nitrophenyl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate
PubChem CID174510281
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-11(2,3)13-10(15)18-9-5-4-7(12)6-8(9)14(16)17/h4-6H,1-3H3,(H,13,15)
InChIKeyPSFNBNSRPAOHGD-UHFFFAOYSA-N
XLogP2.62
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.62
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'}

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Related Compounds

[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
N-[3-(4-fluoro-2-nitrophenoxy)propyl]-2-methylpropan-2-amine
CID 62369349
N-tert-butyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 78913281
[4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate
CID 174407187
methyl 2-(5-fluoro-2-nitrophenoxy)-2-methylpropanoate
CID 18952075
5-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62369027
(2-iodophenyl) N-(4-fluoro-2-nitrophenyl)carbamate
CID 134086446
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
1-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62368535
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-nitrophenyl) N-tert-butylcarbamate?
The IUPAC name of (4-fluoro-2-nitrophenyl) N-tert-butylcarbamate (CID 174510281) is (4-fluoro-2-nitrophenyl) N-tert-butylcarbamate.
What is the SMILES notation for (4-fluoro-2-nitrophenyl) N-tert-butylcarbamate?
The canonical SMILES for (4-fluoro-2-nitrophenyl) N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (4-fluoro-2-nitrophenyl) N-tert-butylcarbamate?
The InChIKey is PSFNBNSRPAOHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-11(2,3)13-10(15)18-9-5-4-7(12)6-8(9)14(16)17/h4-6H,1-3H3,(H,13,15).
What are the key properties of (4-fluoro-2-nitrophenyl) N-tert-butylcarbamate?
(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate has a molecular weight of 256.23 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-nitrophenyl) N-tert-butylcarbamate is sourced from PubChem (CID 174510281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).