[5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate

C16H10F3N3O5 — CID 57006201

IUPAC[5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H10F3N3O5/c1-21-15(23)27-14-7-11(3-4-12(14)22(24)25)26-13-5-2-10(16(17,18)19)6-9(13)8-20/h2-7H,1H3,(H,21,23)
InChIKeyXMAZQCJKDDHEPP-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.00
Rot. Bonds4

About [5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate

[5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate (PubChem CID 57006201) has the molecular formula C16H10F3N3O5 and a molecular weight of 381.27 g/mol. Its IUPAC name is [5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate.

Molecular Properties

Compound Name[5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate
PubChem CID57006201
Molecular FormulaC16H10F3N3O5
Molecular Weight381.27 g/mol
Exact Mass381.06
IUPAC Name[5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H10F3N3O5/c1-21-15(23)27-14-7-11(3-4-12(14)22(24)25)26-13-5-2-10(16(17,18)19)6-9(13)8-20/h2-7H,1H3,(H,21,23)
InChIKeyXMAZQCJKDDHEPP-UHFFFAOYSA-N
XLogP4.00
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate
CID 70440781
[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate
CID 21280062
[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 88708574
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile
CID 54509361
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
methyl N-(methylcarbamoyl)-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]benzenecarboximidate
CID 88666154
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate
CID 22904769
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407

Frequently Asked Questions

What is the IUPAC name of [5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate?
The IUPAC name of [5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate (CID 57006201) is [5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate.
What is the SMILES notation for [5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate?
The canonical SMILES for [5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate is CNC(=O)Oc1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-].
What is the InChIKey of [5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate?
The InChIKey is XMAZQCJKDDHEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O5/c1-21-15(23)27-14-7-11(3-4-12(14)22(24)25)26-13-5-2-10(16(17,18)19)6-9(13)8-20/h2-7H,1H3,(H,21,23).
What are the key properties of [5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate?
[5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate has a molecular weight of 381.27 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate is sourced from PubChem (CID 57006201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).