ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate

C16H16FN3O4 — CID 90017833

IUPACethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N(C)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O4/c1-3-24-16(21)18-14-9-8-13(10-15(14)20(22)23)19(2)12-6-4-11(17)5-7-12/h4-10H,3H2,1-2H3,(H,18,21)
InChIKeyICZMVNSMJGSFMU-UHFFFAOYSA-N
MW333.32 g/mol
LogP4.07
Rot. Bonds5

About ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate

ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate (PubChem CID 90017833) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
PubChem CID90017833
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Nameethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N(C)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O4/c1-3-24-16(21)18-14-9-8-13(10-15(14)20(22)23)19(2)12-6-4-11(17)5-7-12/h4-10H,3H2,1-2H3,(H,18,21)
InChIKeyICZMVNSMJGSFMU-UHFFFAOYSA-N
XLogP4.07
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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CID 134489838
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
ethyl N-[2-amino-6-(4-fluoro-N-methylanilino)-3-pyridinyl]carbamate
CID 66509094
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CID 131699227
ethyl N-[2-fluoro-5-(4-methylpentan-2-ylamino)-4-nitrophenyl]carbamate
CID 134098535
[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid
CID 21455151
(4-fluoro-2-nitrophenyl)urea
CID 69476086
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992
ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate
CID 169333360

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate?
The IUPAC name of ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate (CID 90017833) is ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate.
What is the SMILES notation for ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate?
The canonical SMILES for ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate is CCOC(=O)Nc1ccc(N(C)c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate?
The InChIKey is ICZMVNSMJGSFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-3-24-16(21)18-14-9-8-13(10-15(14)20(22)23)19(2)12-6-4-11(17)5-7-12/h4-10H,3H2,1-2H3,(H,18,21).
What are the key properties of ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate?
ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate has a molecular weight of 333.32 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate is sourced from PubChem (CID 90017833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).